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

C21H19NO4 — CID 2083616

IUPAC3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIInChI=1S/C21H19NO4/c1-26-21(25)16-7-9-17(10-8-16)22-18(12-14-20(23)24)11-13-19(22)15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3,(H,23,24)
InChIKeyRMPRYRFAYKRHCQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.95
Rot. Bonds6

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

3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 2083616) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID2083616
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIInChI=1S/C21H19NO4/c1-26-21(25)16-7-9-17(10-8-16)22-18(12-14-20(23)24)11-13-19(22)15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3,(H,23,24)
InChIKeyRMPRYRFAYKRHCQ-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-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1316261
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 6981494
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
CID 58305715
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid
CID 18891643
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid
CID 1016317
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 4135491

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 2083616) is 3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid is COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1.
What is the InChIKey of 3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is RMPRYRFAYKRHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-26-21(25)16-7-9-17(10-8-16)22-18(12-14-20(23)24)11-13-19(22)15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3,(H,23,24).
What are the key properties of 3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(4-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-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2083616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).