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

C22H16Cl2N2O2 — CID 3744828

IUPAC2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CC(c3cccc(Cl)c3)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N2O2/c23-15-6-4-12(5-7-15)20-17(11-25)22(26)28-19-10-14(9-18(27)21(19)20)13-2-1-3-16(24)8-13/h1-8,14,20H,9-10,26H2
InChIKeyMUFRDFAWCLSHJZ-UHFFFAOYSA-N
MW411.29 g/mol
LogP5.20
Rot. Bonds2

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

2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 3744828) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID3744828
Molecular FormulaC22H16Cl2N2O2
Molecular Weight411.29 g/mol
Exact Mass410.06
IUPAC Name2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CC(c3cccc(Cl)c3)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N2O2/c23-15-6-4-12(5-7-15)20-17(11-25)22(26)28-19-10-14(9-18(27)21(19)20)13-2-1-3-16(24)8-13/h1-8,14,20H,9-10,26H2
InChIKeyMUFRDFAWCLSHJZ-UHFFFAOYSA-N
XLogP5.20
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-7-(3-chlorophenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3402425
(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
(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1035913
(4R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
2-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838960
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891
(4R,7R)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068013
(4R,7S)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068012
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068093
(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1088001
N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 1068125

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 3744828) is 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CC(c3cccc(Cl)c3)C2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is MUFRDFAWCLSHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c23-15-6-4-12(5-7-15)20-17(11-25)22(26)28-19-10-14(9-18(27)21(19)20)13-2-1-3-16(24)8-13/h1-8,14,20H,9-10,26H2.
What are the key properties of 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 411.29 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 3744828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).