2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C23H20N2O3 — CID 2737891

IUPAC2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C23H20N2O3/c1-27-17-9-7-15(8-10-17)21-18(13-24)23(25)28-20-12-16(11-19(26)22(20)21)14-5-3-2-4-6-14/h2-10,16,21H,11-12,25H2,1H3
InChIKeyJYORIGWCMGDEFO-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.90
Rot. Bonds3

About 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2737891) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2737891
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C23H20N2O3/c1-27-17-9-7-15(8-10-17)21-18(13-24)23(25)28-20-12-16(11-19(26)22(20)21)14-5-3-2-4-6-14/h2-10,16,21H,11-12,25H2,1H3
InChIKeyJYORIGWCMGDEFO-UHFFFAOYSA-N
XLogP3.90
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7R)-2-amino-4-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1212403
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
(4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1212406
(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)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
(4S,7R)-2-amino-4-(4-methoxy-3-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068132
2-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838960
N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 1068125
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839557
(4R,7S)-2-amino-5-oxo-7-phenyl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1377775

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2737891) is 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is JYORIGWCMGDEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-27-17-9-7-15(8-10-17)21-18(13-24)23(25)28-20-12-16(11-19(26)22(20)21)14-5-3-2-4-6-14/h2-10,16,21H,11-12,25H2,1H3.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 372.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2737891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).