1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile

C26H19ClN2O2 — CID 139218106

IUPAC1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(NC2=CC(=O)CCC2)Oc2ccc3ccccc3c2C1c1ccccc1Cl
InChIInChI=1S/C26H19ClN2O2/c27-22-11-4-3-10-20(22)24-21(15-28)26(29-17-7-5-8-18(30)14-17)31-23-13-12-16-6-1-2-9-19(16)25(23)24/h1-4,6,9-14,24,29H,5,7-8H2
InChIKeySQOLZNRRHVXMCD-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.98
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile

1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 139218106) has the molecular formula C26H19ClN2O2 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile
PubChem CID139218106
Molecular FormulaC26H19ClN2O2
Molecular Weight426.90 g/mol
Exact Mass426.11
IUPAC Name1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(NC2=CC(=O)CCC2)Oc2ccc3ccccc3c2C1c1ccccc1Cl
InChIInChI=1S/C26H19ClN2O2/c27-22-11-4-3-10-20(22)24-21(15-28)26(29-17-7-5-8-18(30)14-17)31-23-13-12-16-6-1-2-9-19(16)25(23)24/h1-4,6,9-14,24,29H,5,7-8H2
InChIKeySQOLZNRRHVXMCD-UHFFFAOYSA-N
XLogP5.98
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile with MolForge

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Related Compounds

N-[(1R)-1-(2-chlorophenyl)-2-cyano-1H-benzo[f]chromen-3-yl]acetamide
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1-(2-chlorophenyl)-2-methylidene-1H-benzo[e][1]benzofuran
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(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
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N-(2-cyano-1-phenyl-1H-benzo[f]chromen-3-yl)benzamide
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(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
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(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 8613806
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
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3-(naphthalen-2-ylamino)cyclohex-2-en-1-one
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(1R)-3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile (CID 139218106) is 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(NC2=CC(=O)CCC2)Oc2ccc3ccccc3c2C1c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is SQOLZNRRHVXMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2/c27-22-11-4-3-10-20(22)24-21(15-28)26(29-17-7-5-8-18(30)14-17)31-23-13-12-16-6-1-2-9-19(16)25(23)24/h1-4,6,9-14,24,29H,5,7-8H2.
What are the key properties of 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile?
1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 426.90 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(3-oxocyclohexen-1-yl)amino]-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 139218106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).