4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid

C22H22N2O4 — CID 141034130

IUPAC4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid
SMILESCN(C(=O)n1cccc1C(CC(=O)O)Cc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-23(18-6-3-2-4-7-18)22(28)24-13-5-8-20(24)17(15-21(26)27)14-16-9-11-19(25)12-10-16/h2-13,17,25H,14-15H2,1H3,(H,26,27)
InChIKeyRYVQRDXOEBNYKR-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.10
Rot. Bonds6

About 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid

4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid (PubChem CID 141034130) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid
PubChem CID141034130
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid
SMILESCN(C(=O)n1cccc1C(CC(=O)O)Cc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-23(18-6-3-2-4-7-18)22(28)24-13-5-8-20(24)17(15-21(26)27)14-16-9-11-19(25)12-10-16/h2-13,17,25H,14-15H2,1H3,(H,26,27)
InChIKeyRYVQRDXOEBNYKR-UHFFFAOYSA-N
XLogP4.10
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid?
The IUPAC name of 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid (CID 141034130) is 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid.
What is the SMILES notation for 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid?
The canonical SMILES for 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid is CN(C(=O)n1cccc1C(CC(=O)O)Cc1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid?
The InChIKey is RYVQRDXOEBNYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-23(18-6-3-2-4-7-18)22(28)24-13-5-8-20(24)17(15-21(26)27)14-16-9-11-19(25)12-10-16/h2-13,17,25H,14-15H2,1H3,(H,26,27).
What are the key properties of 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid?
4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid is sourced from PubChem (CID 141034130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).