3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile

C26H15NO4 — CID 44599406

IUPAC3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3cccc(C#N)c3)c12
InChIInChI=1S/C26H15NO4/c1-15-12-21(28)31-25-19(15)10-11-20-23(25)22(18-9-5-6-16(13-18)14-27)26(30-20)24(29)17-7-3-2-4-8-17/h2-13H,1H3
InChIKeyGCNFNSODYBMKQD-UHFFFAOYSA-N
MW405.41 g/mol
LogP5.62
Rot. Bonds3

About 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile

3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile (PubChem CID 44599406) has the molecular formula C26H15NO4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
PubChem CID44599406
Molecular FormulaC26H15NO4
Molecular Weight405.41 g/mol
Exact Mass405.10
IUPAC Name3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3cccc(C#N)c3)c12
InChIInChI=1S/C26H15NO4/c1-15-12-21(28)31-25-19(15)10-11-20-23(25)22(18-9-5-6-16(13-18)14-27)26(30-20)24(29)17-7-3-2-4-8-17/h2-13H,1H3
InChIKeyGCNFNSODYBMKQD-UHFFFAOYSA-N
XLogP5.62
TPSA84.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trimethylpsoralen
CID 5585
Isoimperatorin
CID 68081
Bergamottin
CID 5471349
Psoralidin
CID 5281806
Karanjin
CID 100633
Peucedanin
CID 8616
Oroselone
CID 74477
4,8-Dimethyl-2H-furo(2,3-h)-1-benzopyran-2-one
CID 61322
4-((6-Methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl)carbonyl)benzonitrile
CID 5311257
Pap-1
CID 11302540
Isosojagol
CID 16744613
Phaseol
CID 44257530

Frequently Asked Questions

What is the IUPAC name of 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile?
The IUPAC name of 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile (CID 44599406) is 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile.
What is the SMILES notation for 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile?
The canonical SMILES for 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3cccc(C#N)c3)c12.
What is the InChIKey of 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile?
The InChIKey is GCNFNSODYBMKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO4/c1-15-12-21(28)31-25-19(15)10-11-20-23(25)22(18-9-5-6-16(13-18)14-27)26(30-20)24(29)17-7-3-2-4-8-17/h2-13H,1H3.
What are the key properties of 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile?
3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile has a molecular weight of 405.41 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile is sourced from PubChem (CID 44599406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).