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

C18H20ClNO3 — CID 70492937

IUPAC1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid
SMILESCCCCn1c(C)c(C(=O)O)c(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3/c1-4-5-10-20-12(3)15(18(22)23)11(2)16(20)17(21)13-6-8-14(19)9-7-13/h6-9H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyRIJROBQMRJROBD-UHFFFAOYSA-N
MW333.81 g/mol
LogP4.49
Rot. Bonds6

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

1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 70492937) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid
PubChem CID70492937
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid
SMILESCCCCn1c(C)c(C(=O)O)c(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3/c1-4-5-10-20-12(3)15(18(22)23)11(2)16(20)17(21)13-6-8-14(19)9-7-13/h6-9H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyRIJROBQMRJROBD-UHFFFAOYSA-N
XLogP4.49
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid (CID 70492937) is 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid is CCCCn1c(C)c(C(=O)O)c(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is RIJROBQMRJROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-4-5-10-20-12(3)15(18(22)23)11(2)16(20)17(21)13-6-8-14(19)9-7-13/h6-9H,4-5,10H2,1-3H3,(H,22,23).
What are the key properties of 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid?
1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 333.81 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 70492937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).