4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile

C24H22N2O4 — CID 91934227

IUPAC4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
SMILES[H]/N=C1\OC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc(OC)c2OC)C1C#N
InChIInChI=1S/C24H22N2O4/c1-28-19-10-6-9-16(23(19)29-2)21-17(13-25)24(26)30-20-12-15(11-18(27)22(20)21)14-7-4-3-5-8-14/h3-10,15,17,21,26H,11-12H2,1-2H3/b26-24-
InChIKeyKXWMABLGFVTSAK-LCUIJRPUSA-N
MW402.45 g/mol
LogP4.34
Rot. Bonds4

About 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile

4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile (PubChem CID 91934227) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
PubChem CID91934227
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
SMILES[H]/N=C1\OC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc(OC)c2OC)C1C#N
InChIInChI=1S/C24H22N2O4/c1-28-19-10-6-9-16(23(19)29-2)21-17(13-25)24(26)30-20-12-15(11-18(27)22(20)21)14-7-4-3-5-8-14/h3-10,15,17,21,26H,11-12H2,1-2H3/b26-24-
InChIKeyKXWMABLGFVTSAK-LCUIJRPUSA-N
XLogP4.34
TPSA92.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile 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

2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934229
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839557
4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934222
(4R,7S)-2-amino-5-oxo-7-phenyl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1377775
2-imino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-chromene-3-carboxamide
CID 91933426
(4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile
CID 91929774
3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione
CID 5225835
ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
CID 91897881
(4R,7S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068180
(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1088001
(4R,7R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023824
(4S,7R)-2-amino-4-(4-methoxy-3-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068132

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?
The IUPAC name of 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile (CID 91934227) is 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?
The canonical SMILES for 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile is [H]/N=C1\OC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc(OC)c2OC)C1C#N.
What is the InChIKey of 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?
The InChIKey is KXWMABLGFVTSAK-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-28-19-10-6-9-16(23(19)29-2)21-17(13-25)24(26)30-20-12-15(11-18(27)22(20)21)14-7-4-3-5-8-14/h3-10,15,17,21,26H,11-12H2,1-2H3/b26-24-.
What are the key properties of 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?
4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile is sourced from PubChem (CID 91934227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).