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

C29H23N3O9 — CID 16756066

IUPAC2-[2-cyano-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)c(C#N)c4)cc3o2)cc1
InChIInChI=1S/C29H23N3O9/c1-39-19-5-2-17(3-6-19)15-31-27(35)25-13-23(34)26-22(33)11-20(12-24(26)41-25)40-9-8-16-4-7-21(18(10-16)14-30)32-28(36)29(37)38/h2-7,10-13,33H,8-9,15H2,1H3,(H,31,35)(H,32,36)(H,37,38)
InChIKeyNNFRKDPIXARSJH-UHFFFAOYSA-N
MW557.52 g/mol
LogP2.95
Rot. Bonds9

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

2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid (PubChem CID 16756066) has the molecular formula C29H23N3O9 and a molecular weight of 557.52 g/mol. Its IUPAC name is 2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid
PubChem CID16756066
Molecular FormulaC29H23N3O9
Molecular Weight557.52 g/mol
Exact Mass557.14
IUPAC Name2-[2-cyano-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)c(C#N)c4)cc3o2)cc1
InChIInChI=1S/C29H23N3O9/c1-39-19-5-2-17(3-6-19)15-31-27(35)25-13-23(34)26-22(33)11-20(12-24(26)41-25)40-9-8-16-4-7-21(18(10-16)14-30)32-28(36)29(37)38/h2-7,10-13,33H,8-9,15H2,1H3,(H,31,35)(H,32,36)(H,37,38)
InChIKeyNNFRKDPIXARSJH-UHFFFAOYSA-N
XLogP2.95
TPSA188.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
CID 11828719
2-[[4-[3-[4-(3-Hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid
CID 22271909
[(4-{2-[(5-hydroxy-2-{[(4-methoxyphenyl)methyl]carbamoyl}-4-oxo-4H-chromen-7-yl)oxy]ethyl}phenyl)carbamoyl]formic acid
CID 16755966
({4-[2-Acetamido-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]phenyl}carbamoyl)formic acid
CID 23646561
2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-cyanophenyl)acetamide
CID 2351725
2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
CID 11061339

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid (CID 16756066) is 2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-cyano-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)c(C#N)c4)cc3o2)cc1.
What is the InChIKey of 2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid?
The InChIKey is NNFRKDPIXARSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O9/c1-39-19-5-2-17(3-6-19)15-31-27(35)25-13-23(34)26-22(33)11-20(12-24(26)41-25)40-9-8-16-4-7-21(18(10-16)14-30)32-28(36)29(37)38/h2-7,10-13,33H,8-9,15H2,1H3,(H,31,35)(H,32,36)(H,37,38).
What are the key properties of 2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid?
2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid has a molecular weight of 557.52 g/mol, XLogP of 2.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-[2-[5-hydroxy-2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxochromen-7-yl]oxyethyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 16756066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).