4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid

C14H12FNO3 — CID 43340358

IUPAC4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCc1ccc(C(=O)c2cc(C(=O)O)n(C)c2)cc1F
InChIInChI=1S/C14H12FNO3/c1-8-3-4-9(5-11(8)15)13(17)10-6-12(14(18)19)16(2)7-10/h3-7H,1-2H3,(H,18,19)
InChIKeyIAKSAHCWBXZDIF-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.40
Rot. Bonds3

About 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid

4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 43340358) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID43340358
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCc1ccc(C(=O)c2cc(C(=O)O)n(C)c2)cc1F
InChIInChI=1S/C14H12FNO3/c1-8-3-4-9(5-11(8)15)13(17)10-6-12(14(18)19)16(2)7-10/h3-7H,1-2H3,(H,18,19)
InChIKeyIAKSAHCWBXZDIF-UHFFFAOYSA-N
XLogP2.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(3,4,5-trifluorobenzoyl)pyrrole-2-carboxylic acid
CID 63187503
1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid
CID 43340362
4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 65306190
(3-chloro-4-fluorophenyl)-(3-fluoro-4-methylphenyl)methanone
CID 113254895
(3-fluoro-4-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337574
4-(3-fluoro-4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340300
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-(2,6-dimethoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43162043
1-methyl-4-(3-propan-2-yloxybenzoyl)pyrrole-2-carboxylic acid
CID 62921507
4-fluoro-1-methylpyrrole-2-carboxylic acid
CID 84648823
(3,4-difluorophenyl)-(3,4-dimethylphenyl)methanone
CID 583629
(2,5-dimethylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 43337276

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid (CID 43340358) is 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid is Cc1ccc(C(=O)c2cc(C(=O)O)n(C)c2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is IAKSAHCWBXZDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c1-8-3-4-9(5-11(8)15)13(17)10-6-12(14(18)19)16(2)7-10/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid?
4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 261.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43340358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).