2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid

C15H14ClNO3 — CID 5733

IUPAC2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid
SMILESCc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyZXVNMYWKKDOREA-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.85
Rot. Bonds4

About 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid

2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid (PubChem CID 5733) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid
PubChem CID5733
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid
SMILESCc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyZXVNMYWKKDOREA-UHFFFAOYSA-N
XLogP2.85
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tolmetin
CID 5509
Ketorolac
CID 3826
Tolmetin Sodium
CID 23665411
(+)-Ketorolac
CID 181818
Sodium 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate
CID 16220118
Tolmetin sodium dihydrate
CID 23677829
Zomepirac Sodium
CID 23663418
3-[1-(carboxymethyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707447
(-)-Ketorolac
CID 181817
Sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate
CID 25102583
4-Chloro-2-(2,5-dimethyl-pyrrol-1-yl)-benzoic acid
CID 767152
3-[2-(2-Carboxy-ethyl)-5-(4-chloro-phenyl)-pyrrol-1-yl]-propionic acid
CID 893945

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid (CID 5733) is 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid is Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid?
The InChIKey is ZXVNMYWKKDOREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid?
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid has a molecular weight of 291.73 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 5733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).