2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid

C28H24N2O9 — CID 16755966

IUPAC2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid
SMILESCOc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1
InChIInChI=1S/C28H24N2O9/c1-37-19-8-4-17(5-9-19)15-29-26(33)24-14-22(32)25-21(31)12-20(13-23(25)39-24)38-11-10-16-2-6-18(7-3-16)30-27(34)28(35)36/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyPEWNPFQOJLWZAH-UHFFFAOYSA-N
MW532.51 g/mol
LogP3.08
Rot. Bonds9

About 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid

2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid (PubChem CID 16755966) has the molecular formula C28H24N2O9 and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid
PubChem CID16755966
Molecular FormulaC28H24N2O9
Molecular Weight532.51 g/mol
Exact Mass532.15
IUPAC Name2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid
SMILESCOc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1
InChIInChI=1S/C28H24N2O9/c1-37-19-8-4-17(5-9-19)15-29-26(33)24-14-22(32)25-21(31)12-20(13-23(25)39-24)38-11-10-16-2-6-18(7-3-16)30-27(34)28(35)36/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyPEWNPFQOJLWZAH-UHFFFAOYSA-N
XLogP3.08
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid
CID 10305301
2-{4-[2-(S)-Allyloxycarbonylamino-3-{4-[(2-carboxy-phenyl)-oxalyl-amino]-phenyl}-propionylamino]-butoxy}-6-hydroxy-benz oic acid methyl ester
CID 447837
2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
CID 11115025
Oxalylaminobenzoic Acid
CID 52946645
[(4-{2-[(5-hydroxy-2-{[(4-methoxyphenyl)methyl]carbamoyl}-4-oxo-4H-chromen-7-yl)oxy]ethyl}-2-methoxyphenyl)carbamoyl]formic acid
CID 16756067
4-(3-Morpholinopropoxy)-N-(3-(trifluoromethyl)phenyl)-2-hydroxybenzamide (11a)
CID 91937891
({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]phenyl}carbamoyl)formic acid
CID 23646560
4-(3-Morpholinopropoxy)-N-(m-tolyl)-2-hydroxybenzamide (10a)
CID 91937890
1-[2-[4-[3-(4-Aminophenyl)-7-hydroxy-2-oxochromene-4-carbonyl]phenoxy]ethyl]-6-oxo-2,5-dihydropyridine-3-carboxylic acid
CID 168282754
2-[4-[(2S)-3-[2-[2-(3-hydroxy-2-methoxycarbonylphenoxy)ethoxy]ethylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
CID 10122761
Benzoic acid,2-[4-[[(2S)-2-(acetylamino)-3-[4-[(carboxycarbonyl)(2-carboxyphenyl)amino]-3-ethylphenyl]-1-oxopropyl]amino]butoxy]-6-hydroxy-,1-Methyl ester
CID 10211810
2-(4-(2-acetamido-3-(4-(1-carboxy-N-(2-carboxyphenyl)formamido)-3-ethylphenyl)propanamido)butoxy)-6-hydroxybenzoic acid
CID 11093509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid (CID 16755966) is 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid is COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1.
What is the InChIKey of 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid?
The InChIKey is PEWNPFQOJLWZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O9/c1-37-19-8-4-17(5-9-19)15-29-26(33)24-14-22(32)25-21(31)12-20(13-23(25)39-24)38-11-10-16-2-6-18(7-3-16)30-27(34)28(35)36/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid?
2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid has a molecular weight of 532.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 16755966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).