Summary

IMPPAT Phytochemical identifier: IMPHY006600

Phytochemical name: 3-Benzylidenephthalide

Synonymous chemical names:
benzylidenephthalide

External chemical identifiers:
CID:700611, ChEMBL:CHEMBL1562463, ZINC:ZINC000000080734, FDASRS:C9E8S3AGYQ, SureChEMBL:SCHEMBL5433929, MolPort-002-507-944

---

Chemical structure information

SMILES:
O=C1O/C(=C/c2ccccc2)/c2c1cccc2

InChI:
InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H/b14-10+

InChIKey:
YRTPZXMEBGTPLM-GXDHUFHOSA-N

DeepSMILES:
O=CO/C=C/cccccc6)))))))/cc5cccc6

Functional groups:
c/C=C1ccC(=O)O1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(=Cc2ccccc2)c2ccccc21

Scaffold Graph/Node level:
OC1OC(CC2CCCCC2)C2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCCCC2)C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isocoumarans

ClassyFire Subclass: Isobenzofuranones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diazotetronic acids and derivatives

NP Classifier Class: Pulvinones

NP-Likeness score: 0.281

---

Chemical structure download