3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile

C26H15NO4 — CID 44554728

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

About 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile

3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile (PubChem CID 44554728) has the molecular formula C26H15NO4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile
PubChem CID44554728
Molecular FormulaC26H15NO4
Molecular Weight405.41 g/mol
Exact Mass405.10
IUPAC Name3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(C#N)c3)c(-c3ccccc3)c12
InChIInChI=1S/C26H15NO4/c1-15-12-21(28)31-25-19(15)10-11-20-23(25)22(17-7-3-2-4-8-17)26(30-20)24(29)18-9-5-6-16(13-18)14-27/h2-13H,1H3
InChIKeyFYUBLJJZBQNXND-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'}

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Related Compounds

3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
CID 44599406
4-methyl-8-(3-methylbenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
CID 44554561
8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600052
8-(3-decoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008457
8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44552830
8-benzoyl-9-(4-fluorophenyl)-4-methylfuro[2,3-h]chromen-2-one
CID 44599243
8-(3-but-3-enoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600205
8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008436
8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599241
4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one
CID 44600371
4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one
CID 44600368
8-benzoyl-4,9-diphenylfuro[2,3-h]chromen-2-one
CID 44553869

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile?
The IUPAC name of 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile (CID 44554728) is 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile.
What is the SMILES notation for 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile?
The canonical SMILES for 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(C#N)c3)c(-c3ccccc3)c12.
What is the InChIKey of 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile?
The InChIKey is FYUBLJJZBQNXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO4/c1-15-12-21(28)31-25-19(15)10-11-20-23(25)22(17-7-3-2-4-8-17)26(30-20)24(29)18-9-5-6-16(13-18)14-27/h2-13H,1H3.
What are the key properties of 3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile?
3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)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-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile is sourced from PubChem (CID 44554728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).