3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid

C23H23ClN2O4 — CID 3532047

IUPAC3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
SMILESCCOc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O4/c1-2-30-20-11-7-18(8-12-20)25-22(27)15-26-19(10-14-23(28)29)9-13-21(26)16-3-5-17(24)6-4-16/h3-9,11-13H,2,10,14-15H2,1H3,(H,25,27)(H,28,29)
InChIKeyMTAJDBAROXFUJM-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.86
Rot. Bonds9

About 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid

3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid (PubChem CID 3532047) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
PubChem CID3532047
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
SMILESCCOc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O4/c1-2-30-20-11-7-18(8-12-20)25-22(27)15-26-19(10-14-23(28)29)9-13-21(26)16-3-5-17(24)6-4-16/h3-9,11-13H,2,10,14-15H2,1H3,(H,25,27)(H,28,29)
InChIKeyMTAJDBAROXFUJM-UHFFFAOYSA-N
XLogP4.86
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.86
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-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3936287
3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 4015888
3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 3637763
2-[4-(4-chlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 2150090
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 18569144
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9167171
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]acetamide
CID 46592766
N-(4-ethoxyphenyl)-3-(1-methylpyrrol-2-yl)propanamide
CID 110700746
2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid
CID 166356607
1-N-(4-chlorophenyl)-2-N-(4-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142941
3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid (CID 3532047) is 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid is CCOc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid?
The InChIKey is MTAJDBAROXFUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-2-30-20-11-7-18(8-12-20)25-22(27)15-26-19(10-14-23(28)29)9-13-21(26)16-3-5-17(24)6-4-16/h3-9,11-13H,2,10,14-15H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid has a molecular weight of 426.90 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3532047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).