2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid

C18H18ClNO5 — CID 67639817

IUPAC2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCC(C(=O)O)c1c(C(=O)O)c(C)c(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H18ClNO5/c1-4-12(17(22)23)15-13(18(24)25)9(2)14(20(15)3)16(21)10-5-7-11(19)8-6-10/h5-8,12H,4H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyNZEWXKNIELWRAC-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.49
Rot. Bonds6

About 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid

2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 67639817) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID67639817
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCC(C(=O)O)c1c(C(=O)O)c(C)c(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H18ClNO5/c1-4-12(17(22)23)15-13(18(24)25)9(2)14(20(15)3)16(21)10-5-7-11(19)8-6-10/h5-8,12H,4H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyNZEWXKNIELWRAC-UHFFFAOYSA-N
XLogP3.49
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid
CID 70482371
5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 13341685
1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid
CID 70492937
4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
CID 21411959
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid
CID 18424176
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 18719873
methyl 5-(4-chlorobenzoyl)-2-[[4-(methanesulfonamido)phenyl]methyl]-1,4-dimethylpyrrole-3-carboxylate
CID 67574209
1-butan-2-yl-5-(4-chlorobenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115876
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
CID 67722064

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid (CID 67639817) is 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid is CCC(C(=O)O)c1c(C(=O)O)c(C)c(C(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is NZEWXKNIELWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-4-12(17(22)23)15-13(18(24)25)9(2)14(20(15)3)16(21)10-5-7-11(19)8-6-10/h5-8,12H,4H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid?
2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 67639817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).