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

C21H20N2O4 — CID 46174364

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(O)cc1
InChIInChI=1S/C21H20N2O4/c1-13-12-15(21(22)27)4-9-18(13)23-16(6-11-20(25)26)5-10-19(23)14-2-7-17(24)8-3-14/h2-5,7-10,12,24H,6,11H2,1H3,(H2,22,27)(H,25,26)
InChIKeyISNZOKCZQHLWQB-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.27
Rot. Bonds6

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174364) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174364
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(O)cc1
InChIInChI=1S/C21H20N2O4/c1-13-12-15(21(22)27)4-9-18(13)23-16(6-11-20(25)26)5-10-19(23)14-2-7-17(24)8-3-14/h2-5,7-10,12,24H,6,11H2,1H3,(H2,22,27)(H,25,26)
InChIKeyISNZOKCZQHLWQB-UHFFFAOYSA-N
XLogP3.27
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.27
H-Bond Donors ≤ 53
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-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid (CID 46174364) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(O)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is ISNZOKCZQHLWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-12-15(21(22)27)4-9-18(13)23-16(6-11-20(25)26)5-10-19(23)14-2-7-17(24)8-3-14/h2-5,7-10,12,24H,6,11H2,1H3,(H2,22,27)(H,25,26).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 364.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).