2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C33H26N2O4 — CID 166111414

IUPAC2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3ccc(-c4ccccc4C#N)cc3)c(C)c(=O)c2c1
InChIInChI=1S/C33H26N2O4/c1-19-16-27(21(3)35-29-11-7-6-10-26(29)33(37)38)32-28(17-19)30(36)20(2)31(39-32)23-14-12-22(13-15-23)25-9-5-4-8-24(25)18-34/h4-17,21,35H,1-3H3,(H,37,38)
InChIKeyDLQDIBSEEYSPKH-UHFFFAOYSA-N
MW514.58 g/mol
LogP7.49
Rot. Bonds6

About 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111414) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID166111414
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Name2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3ccc(-c4ccccc4C#N)cc3)c(C)c(=O)c2c1
InChIInChI=1S/C33H26N2O4/c1-19-16-27(21(3)35-29-11-7-6-10-26(29)33(37)38)32-28(17-19)30(36)20(2)31(39-32)23-14-12-22(13-15-23)25-9-5-4-8-24(25)18-34/h4-17,21,35H,1-3H3,(H,37,38)
InChIKeyDLQDIBSEEYSPKH-UHFFFAOYSA-N
XLogP7.49
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide
CID 166111132
potassium;3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide;ethane
CID 166111131
ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111336
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170422404
2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
CID 169269826
2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile
CID 166111427
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166111414) is 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3ccc(-c4ccccc4C#N)cc3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is DLQDIBSEEYSPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4/c1-19-16-27(21(3)35-29-11-7-6-10-26(29)33(37)38)32-28(17-19)30(36)20(2)31(39-32)23-14-12-22(13-15-23)25-9-5-4-8-24(25)18-34/h4-17,21,35H,1-3H3,(H,37,38).
What are the key properties of 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 514.58 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).