3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

C22H21NO5 — CID 2083620

IUPAC3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c1
InChIInChI=1S/C22H21NO5/c1-27-19-10-6-15(7-11-19)20-12-8-17(9-13-21(24)25)23(20)18-5-3-4-16(14-18)22(26)28-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,24,25)
InChIKeyMNRILLBYKFMTTO-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.96
Rot. Bonds7

About 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 2083620) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID2083620
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c1
InChIInChI=1S/C22H21NO5/c1-27-19-10-6-15(7-11-19)20-12-8-17(9-13-21(24)25)23(20)18-5-3-4-16(14-18)22(26)28-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,24,25)
InChIKeyMNRILLBYKFMTTO-UHFFFAOYSA-N
XLogP3.96
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
Iodoindomethacin
CID 447835
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
Cinmetacin
CID 6433761
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic Acid
CID 11450564
3-[1-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708056
5-(4-Methoxy-phenyl)-1-vinyl-1H-pyrrole-2-carboxylic acid
CID 773799
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
3-[2-(2-carboxyethyl)-5-(4-methylphenyl)-1H-pyrrol-1-yl]benzoic acid
CID 954343
3-[1-(2-Hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 954456

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 2083620) is 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c1.
What is the InChIKey of 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is MNRILLBYKFMTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-27-19-10-6-15(7-11-19)20-12-8-17(9-13-21(24)25)23(20)18-5-3-4-16(14-18)22(26)28-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 379.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxycarbonylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2083620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).