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

C15H18ClNO5 — CID 67900085

IUPAC2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
SMILESCc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1.O.O
InChIInChI=1S/C15H14ClNO3.2H2O/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);2*1H2
InChIKeyMMPUFKBPWPRVMD-UHFFFAOYSA-N
MW327.76 g/mol
LogP1.20
Rot. Bonds4

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

2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate (PubChem CID 67900085) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate.

Molecular Properties

Compound Name2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
PubChem CID67900085
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
SMILESCc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1.O.O
InChIInChI=1S/C15H14ClNO3.2H2O/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);2*1H2
InChIKeyMMPUFKBPWPRVMD-UHFFFAOYSA-N
XLogP1.20
TPSA122.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
(4-chlorophenyl)-[5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 15870201
(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 70468981
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]-N-pyridin-2-ylacetamide
CID 13277467
2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411901
(4-chlorophenyl)-[5-[(6-methoxypyridazin-3-yl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 67753185
1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea
CID 67611339
3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 67724071
6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one
CID 67722309
(4-fluorophenyl)-[5-[(2-fluorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 140996347
N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
CID 70103781
4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
CID 21411959

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate?
The IUPAC name of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate (CID 67900085) is 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate.
What is the SMILES notation for 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate?
The canonical SMILES for 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate is Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1.O.O.
What is the InChIKey of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate?
The InChIKey is MMPUFKBPWPRVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3.2H2O/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);2*1H2.
What are the key properties of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate?
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate has a molecular weight of 327.76 g/mol, XLogP of 1.20, 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;dihydrate is sourced from PubChem (CID 67900085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).