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

C22H21NO4 — CID 2083613

IUPAC3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-15-3-5-16(6-4-15)20-13-11-19(12-14-21(24)25)23(20)18-9-7-17(8-10-18)22(26)27-2/h3-11,13H,12,14H2,1-2H3,(H,24,25)
InChIKeyCWVUETNLTMCMIQ-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.26
Rot. Bonds6

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

3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 2083613) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID2083613
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-15-3-5-16(6-4-15)20-13-11-19(12-14-21(24)25)23(20)18-9-7-17(8-10-18)22(26)27-2/h3-11,13H,12,14H2,1-2H3,(H,24,25)
InChIKeyCWVUETNLTMCMIQ-UHFFFAOYSA-N
XLogP4.26
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 2083613) is 3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is CWVUETNLTMCMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15-3-5-16(6-4-15)20-13-11-19(12-14-21(24)25)23(20)18-9-7-17(8-10-18)22(26)27-2/h3-11,13H,12,14H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.26, 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-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2083613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).