3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C23H23ClN2O4 — CID 3936287

IUPAC3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C23H23ClN2O4/c1-15-3-5-16(6-4-15)20-10-8-18(9-12-23(28)29)26(20)14-22(27)25-17-7-11-21(30-2)19(24)13-17/h3-8,10-11,13H,9,12,14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyQIXIMOMHUMHWGL-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.78
Rot. Bonds8

About 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 3936287) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID3936287
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C23H23ClN2O4/c1-15-3-5-16(6-4-15)20-10-8-18(9-12-23(28)29)26(20)14-22(27)25-17-7-11-21(30-2)19(24)13-17/h3-8,10-11,13H,9,12,14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyQIXIMOMHUMHWGL-UHFFFAOYSA-N
XLogP4.78
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 18891631
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026
3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 4015888
3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
CID 3470195
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987212
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000122
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252525
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 7747874
N-(3-chloro-4-methoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116285
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 3936287) is 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is QIXIMOMHUMHWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-15-3-5-16(6-4-15)20-10-8-18(9-12-23(28)29)26(20)14-22(27)25-17-7-11-21(30-2)19(24)13-17/h3-8,10-11,13H,9,12,14H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 426.90 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3936287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).