4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid

C20H17NO4 — CID 71591051

IUPAC4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESCc1cc(C(=O)c2ccccc2)c(C)n1-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H17NO4/c1-12-10-17(19(23)14-6-4-3-5-7-14)13(2)21(12)15-8-9-16(20(24)25)18(22)11-15/h3-11,22H,1-2H3,(H,24,25)
InChIKeyTVPQFFCFVNFKME-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.73
Rot. Bonds4

About 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid

4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid (PubChem CID 71591051) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid
PubChem CID71591051
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESCc1cc(C(=O)c2ccccc2)c(C)n1-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H17NO4/c1-12-10-17(19(23)14-6-4-3-5-7-14)13(2)21(12)15-8-9-16(20(24)25)18(22)11-15/h3-11,22H,1-2H3,(H,24,25)
InChIKeyTVPQFFCFVNFKME-UHFFFAOYSA-N
XLogP3.73
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
(4-hydroxy-2,5-dimethylphenyl)-phenylmethanone
CID 19026877
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28541722
(4-hydroperoxy-2-hydroxyphenyl)-phenylmethanone
CID 88685403
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
[4-[3-(4-benzoyl-3-hydroxyphenoxy)butan-2-yloxy]-2-hydroxyphenyl]-phenylmethanone
CID 158500330
2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid
CID 123317683
1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 114253051

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid (CID 71591051) is 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid is Cc1cc(C(=O)c2ccccc2)c(C)n1-c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is TVPQFFCFVNFKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12-10-17(19(23)14-6-4-3-5-7-14)13(2)21(12)15-8-9-16(20(24)25)18(22)11-15/h3-11,22H,1-2H3,(H,24,25).
What are the key properties of 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid?
4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 71591051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).