4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid

C26H22N2O4 — CID 46179570

IUPAC4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(-c2ccn(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C26H22N2O4/c1-16-15-19(25(27)29)7-12-22(16)24-23(17-5-10-21(32-2)11-6-17)13-14-28(24)20-8-3-18(4-9-20)26(30)31/h3-15H,1-2H3,(H2,27,29)(H,30,31)
InChIKeyQHDXIQBFWLUPHR-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.93
Rot. Bonds6

About 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid

4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid (PubChem CID 46179570) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid
PubChem CID46179570
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(-c2ccn(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C26H22N2O4/c1-16-15-19(25(27)29)7-12-22(16)24-23(17-5-10-21(32-2)11-6-17)13-14-28(24)20-8-3-18(4-9-20)26(30)31/h3-15H,1-2H3,(H2,27,29)(H,30,31)
InChIKeyQHDXIQBFWLUPHR-UHFFFAOYSA-N
XLogP4.93
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid (CID 46179570) is 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid is COc1ccc(-c2ccn(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is QHDXIQBFWLUPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-16-15-19(25(27)29)7-12-22(16)24-23(17-5-10-21(32-2)11-6-17)13-14-28(24)20-8-3-18(4-9-20)26(30)31/h3-15H,1-2H3,(H2,27,29)(H,30,31).
What are the key properties of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid?
4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 426.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 46179570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).