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

C26H22N2O5 — CID 46179566

IUPAC4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccc(-c2ccn(-c3ccc(C(=O)O)c(O)c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C26H22N2O5/c1-15-13-17(25(27)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-28(24)18-6-10-22(26(31)32)23(29)14-18/h3-14,29H,1-2H3,(H2,27,30)(H,31,32)
InChIKeyAPARPRRWRUIPGQ-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.63
Rot. Bonds6

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

4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 46179566) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID46179566
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccc(-c2ccn(-c3ccc(C(=O)O)c(O)c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C26H22N2O5/c1-15-13-17(25(27)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-28(24)18-6-10-22(26(31)32)23(29)14-18/h3-14,29H,1-2H3,(H2,27,30)(H,31,32)
InChIKeyAPARPRRWRUIPGQ-UHFFFAOYSA-N
XLogP4.63
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (CID 46179566) is 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is COc1ccc(-c2ccn(-c3ccc(C(=O)O)c(O)c3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is APARPRRWRUIPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-15-13-17(25(27)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-28(24)18-6-10-22(26(31)32)23(29)14-18/h3-14,29H,1-2H3,(H2,27,30)(H,31,32).
What are the key properties of 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 442.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 46179566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).