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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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).