1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid

C16H17NO4 — CID 62921507

IUPAC1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid
SMILESCC(C)Oc1cccc(C(=O)c2cc(C(=O)O)n(C)c2)c1
InChIInChI=1S/C16H17NO4/c1-10(2)21-13-6-4-5-11(7-13)15(18)12-8-14(16(19)20)17(3)9-12/h4-10H,1-3H3,(H,19,20)
InChIKeyVAUSVJCYXMCWJJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.74
Rot. Bonds5

About 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid

1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid (PubChem CID 62921507) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid
PubChem CID62921507
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid
SMILESCC(C)Oc1cccc(C(=O)c2cc(C(=O)O)n(C)c2)c1
InChIInChI=1S/C16H17NO4/c1-10(2)21-13-6-4-5-11(7-13)15(18)12-8-14(16(19)20)17(3)9-12/h4-10H,1-3H3,(H,19,20)
InChIKeyVAUSVJCYXMCWJJ-UHFFFAOYSA-N
XLogP2.74
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340369
1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid
CID 43340362
4-(2,6-dimethoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43162043
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
(3,4-dimethylphenyl)-(3-propan-2-yloxyphenyl)methanone
CID 63491128
(3-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 63492313
4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340367
(3-ethoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 62797135
4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 1489246
2-[3-(4-methylbenzoyl)phenoxy]propanoic acid
CID 3057760
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
furan-2-yl-(3-propan-2-yloxyphenyl)methanone
CID 62919464

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid (CID 62921507) is 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid is CC(C)Oc1cccc(C(=O)c2cc(C(=O)O)n(C)c2)c1.
What is the InChIKey of 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid?
The InChIKey is VAUSVJCYXMCWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(2)21-13-6-4-5-11(7-13)15(18)12-8-14(16(19)20)17(3)9-12/h4-10H,1-3H3,(H,19,20).
What are the key properties of 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid?
1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 62921507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).