4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile

C25H21NO2 — CID 86345224

IUPAC4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile
SMILESCc1ccc(C2CC(=O)c3c(C)cc(C)c(-c4ccc(C#N)cc4)c3O2)cc1
InChIInChI=1S/C25H21NO2/c1-15-4-8-19(9-5-15)22-13-21(27)24-17(3)12-16(2)23(25(24)28-22)20-10-6-18(14-26)7-11-20/h4-12,22H,13H2,1-3H3
InChIKeyAWSDPRYYXSNYSM-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.86
Rot. Bonds2

About 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile

4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile (PubChem CID 86345224) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile
PubChem CID86345224
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile
SMILESCc1ccc(C2CC(=O)c3c(C)cc(C)c(-c4ccc(C#N)cc4)c3O2)cc1
InChIInChI=1S/C25H21NO2/c1-15-4-8-19(9-5-15)22-13-21(27)24-17(3)12-16(2)23(25(24)28-22)20-10-6-18(14-26)7-11-20/h4-12,22H,13H2,1-3H3
InChIKeyAWSDPRYYXSNYSM-UHFFFAOYSA-N
XLogP5.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-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

4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 25136970
6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 75069473
5,7-dimethyl-2-phenyl-2,3-dihydrochromen-4-one
CID 10015092
4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile
CID 156870839
5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one
CID 23250317
4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile
CID 57386740
4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
CID 7055598
2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 2802466
methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate
CID 42507181
methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate
CID 156871315
(2R)-2-(3-hydroxy-4-methoxyphenyl)-5,9,10-trimethyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506631
5-methyl-2-(4-methylphenyl)-2,3-dihydropyran-4-one
CID 86228803

Frequently Asked Questions

What is the IUPAC name of 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile?
The IUPAC name of 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile (CID 86345224) is 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile.
What is the SMILES notation for 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile?
The canonical SMILES for 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile is Cc1ccc(C2CC(=O)c3c(C)cc(C)c(-c4ccc(C#N)cc4)c3O2)cc1.
What is the InChIKey of 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile?
The InChIKey is AWSDPRYYXSNYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2/c1-15-4-8-19(9-5-15)22-13-21(27)24-17(3)12-16(2)23(25(24)28-22)20-10-6-18(14-26)7-11-20/h4-12,22H,13H2,1-3H3.
What are the key properties of 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile?
4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile has a molecular weight of 367.45 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-dimethyl-2-(4-methylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]benzonitrile is sourced from PubChem (CID 86345224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).