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

C29H26N2O10 — CID 16756067

IUPAC2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid
SMILESCOc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1
InChIInChI=1S/C29H26N2O10/c1-38-18-6-3-17(4-7-18)15-30-27(34)25-14-22(33)26-21(32)12-19(13-24(26)41-25)40-10-9-16-5-8-20(23(11-16)39-2)31-28(35)29(36)37/h3-8,11-14,32H,9-10,15H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)
InChIKeyMLDHFNNJFGENAK-UHFFFAOYSA-N
MW562.53 g/mol
LogP3.09
Rot. Bonds10

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

2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid (PubChem CID 16756067) has the molecular formula C29H26N2O10 and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid
PubChem CID16756067
Molecular FormulaC29H26N2O10
Molecular Weight562.53 g/mol
Exact Mass562.16
IUPAC Name2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid
SMILESCOc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1
InChIInChI=1S/C29H26N2O10/c1-38-18-6-3-17(4-7-18)15-30-27(34)25-14-22(33)26-21(32)12-19(13-24(26)41-25)40-10-9-16-5-8-20(23(11-16)39-2)31-28(35)29(36)37/h3-8,11-14,32H,9-10,15H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)
InChIKeyMLDHFNNJFGENAK-UHFFFAOYSA-N
XLogP3.09
TPSA173.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.53
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-{4-[2-(S)-Allyloxycarbonylamino-3-{4-[(2-carboxy-phenyl)-oxalyl-amino]-phenyl}-propionylamino]-butoxy}-6-hydroxy-benz oic acid methyl ester
CID 447837
({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]phenyl}carbamoyl)formic acid
CID 23646560
1-[2-[4-[3-(4-Aminophenyl)-7-hydroxy-2-oxochromene-4-carbonyl]phenoxy]ethyl]-6-oxo-2,5-dihydropyridine-3-carboxylic acid
CID 168282754
[(4-{2-[(5-hydroxy-2-{[(4-methoxyphenyl)methyl]carbamoyl}-4-oxo-4H-chromen-7-yl)oxy]ethyl}phenyl)carbamoyl]formic acid
CID 16755966
[(2-cyano-4-{2-[(5-hydroxy-2-{[(4-methoxyphenyl)methyl]carbamoyl}-4-oxo-4H-chromen-7-yl)oxy]ethyl}phenyl)carbamoyl]formic acid
CID 16756066
({4-[2-Acetamido-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]phenyl}carbamoyl)formic acid
CID 23646561
2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}-N-(2-ethylphenyl)acetamide
CID 1193507
2-((5-hydroxy-2,2-dimethyl-4-oxochroman-7-yl)oxy)-N-(4-(2-hydroxyethyl)phenyl)acetamide
CID 8015915
N-(4-acetamidophenyl)-2-((5-hydroxy-2,2-dimethyl-4-oxochroman-7-yl)oxy)acetamide
CID 8016224
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-(4-methylphenyl)acetamide
CID 40544927
3-[4-[(4-hydroxyphenyl)carbamoyl]phenoxy]propyl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 44344227
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-(3-methoxyphenyl)acetamide
CID 71728214

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid (CID 16756067) is 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid is COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1.
What is the InChIKey of 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid?
The InChIKey is MLDHFNNJFGENAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O10/c1-38-18-6-3-17(4-7-18)15-30-27(34)25-14-22(33)26-21(32)12-19(13-24(26)41-25)40-10-9-16-5-8-20(23(11-16)39-2)31-28(35)29(36)37/h3-8,11-14,32H,9-10,15H2,1-2H3,(H,30,34)(H,31,35)(H,36,37).
What are the key properties of 2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid?
2-[4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]-2-methoxyanilino]-2-oxoacetic acid has a molecular weight of 562.53 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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]-2-methoxyanilino]-2-oxoacetic acid is sourced from PubChem (CID 16756067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).