4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid

C21H20N2O6 — CID 177453769

IUPAC4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid
SMILESCN(C)c1ccc(-c2oc3ccc(NC(=O)CCC(=O)O)cc3c(=O)c2O)cc1
InChIInChI=1S/C21H20N2O6/c1-23(2)14-6-3-12(4-7-14)21-20(28)19(27)15-11-13(5-8-16(15)29-21)22-17(24)9-10-18(25)26/h3-8,11,28H,9-10H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyBUXDIGRZZRAANZ-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.03
Rot. Bonds6

About 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid

4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid (PubChem CID 177453769) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid
PubChem CID177453769
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid
SMILESCN(C)c1ccc(-c2oc3ccc(NC(=O)CCC(=O)O)cc3c(=O)c2O)cc1
InChIInChI=1S/C21H20N2O6/c1-23(2)14-6-3-12(4-7-14)21-20(28)19(27)15-11-13(5-8-16(15)29-21)22-17(24)9-10-18(25)26/h3-8,11,28H,9-10H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyBUXDIGRZZRAANZ-UHFFFAOYSA-N
XLogP3.03
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-[2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-4-oxochromen-6-yl]acetamide
CID 69321477
3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid
CID 139983088
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]propanamide
CID 1361244
N-[3-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]acetamide
CID 15512805
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
N-[4-(dimethylamino)phenyl]-4-oxo-4-phenylbutanamide
CID 17454431
N-[4-(dimethylamino)phenyl]-3-(ethylamino)propanamide
CID 62832499
1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea
CID 18372844

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid (CID 177453769) is 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid is CN(C)c1ccc(-c2oc3ccc(NC(=O)CCC(=O)O)cc3c(=O)c2O)cc1.
What is the InChIKey of 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is BUXDIGRZZRAANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-23(2)14-6-3-12(4-7-14)21-20(28)19(27)15-11-13(5-8-16(15)29-21)22-17(24)9-10-18(25)26/h3-8,11,28H,9-10H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid?
4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 396.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 177453769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).