2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile

C26H21ClN2O2 — CID 169269826

IUPAC2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
SMILESCc1cc([C@@H](C)Nc2cccc(Cl)c2C#N)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H21ClN2O2/c1-15-12-19(17(3)29-23-11-7-10-22(27)21(23)14-28)26-20(13-15)24(30)16(2)25(31-26)18-8-5-4-6-9-18/h4-13,17,29H,1-3H3/t17-/m1/s1
InChIKeyJGAOABYITFKNQF-QGZVFWFLSA-N
MW428.92 g/mol
LogP6.78
Rot. Bonds4

About 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile

2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile (PubChem CID 169269826) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
PubChem CID169269826
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
SMILESCc1cc([C@@H](C)Nc2cccc(Cl)c2C#N)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H21ClN2O2/c1-15-12-19(17(3)29-23-11-7-10-22(27)21(23)14-28)26-20(13-15)24(30)16(2)25(31-26)18-8-5-4-6-9-18/h4-13,17,29H,1-3H3/t17-/m1/s1
InChIKeyJGAOABYITFKNQF-QGZVFWFLSA-N
XLogP6.78
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 169268929
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile (CID 169269826) is 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile is Cc1cc([C@@H](C)Nc2cccc(Cl)c2C#N)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile?
The InChIKey is JGAOABYITFKNQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-15-12-19(17(3)29-23-11-7-10-22(27)21(23)14-28)26-20(13-15)24(30)16(2)25(31-26)18-8-5-4-6-9-18/h4-13,17,29H,1-3H3/t17-/m1/s1.
What are the key properties of 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile?
2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile has a molecular weight of 428.92 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 169269826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).