2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid

C29H28N2O5 — CID 174164027

IUPAC2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid
SMILESCC(=O)CCNc1c(-c2ccccc2)oc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(C)cc2c1=O
InChIInChI=1S/C29H28N2O5/c1-17-15-22(19(3)31-24-12-8-7-11-21(24)29(34)35)28-23(16-17)26(33)25(30-14-13-18(2)32)27(36-28)20-9-5-4-6-10-20/h4-12,15-16,19,30-31H,13-14H2,1-3H3,(H,34,35)/t19-/m1/s1
InChIKeyPPEXCJWSLZPPQE-LJQANCHMSA-N
MW484.55 g/mol
LogP6.03
Rot. Bonds9

About 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 174164027) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid
PubChem CID174164027
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid
SMILESCC(=O)CCNc1c(-c2ccccc2)oc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(C)cc2c1=O
InChIInChI=1S/C29H28N2O5/c1-17-15-22(19(3)31-24-12-8-7-11-21(24)29(34)35)28-23(16-17)26(33)25(30-14-13-18(2)32)27(36-28)20-9-5-4-6-10-20/h4-12,15-16,19,30-31H,13-14H2,1-3H3,(H,34,35)/t19-/m1/s1
InChIKeyPPEXCJWSLZPPQE-LJQANCHMSA-N
XLogP6.03
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111336
3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide
CID 166111132
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
potassium;3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide;ethane
CID 166111131
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid (CID 174164027) is 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid is CC(=O)CCNc1c(-c2ccccc2)oc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(C)cc2c1=O.
What is the InChIKey of 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is PPEXCJWSLZPPQE-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-17-15-22(19(3)31-24-12-8-7-11-21(24)29(34)35)28-23(16-17)26(33)25(30-14-13-18(2)32)27(36-28)20-9-5-4-6-10-20/h4-12,15-16,19,30-31H,13-14H2,1-3H3,(H,34,35)/t19-/m1/s1.
What are the key properties of 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 484.55 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 174164027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).