3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid

C21H19NO4 — CID 708057

IUPAC3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C21H19NO4/c1-26-21(25)17-9-5-6-10-19(17)22-16(12-14-20(23)24)11-13-18(22)15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,23,24)
InChIKeyCZVMJZSSGHFUMA-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.95
Rot. Bonds6

About 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid

3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 708057) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID708057
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C21H19NO4/c1-26-21(25)17-9-5-6-10-19(17)22-16(12-14-20(23)24)11-13-18(22)15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,23,24)
InChIKeyCZVMJZSSGHFUMA-UHFFFAOYSA-N
XLogP3.95
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 801500
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
CID 768641
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 801678
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 708057) is 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid is COC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is CZVMJZSSGHFUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-26-21(25)17-9-5-6-10-19(17)22-16(12-14-20(23)24)11-13-18(22)15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,23,24).
What are the key properties of 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 708057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).