2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid

C16H16ClNO3 — CID 18424293

IUPAC2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid
SMILESCC1=C(C)C(C)(CC(=O)O)N=C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c1-9-10(2)16(3,8-13(19)20)18-14(9)15(21)11-4-6-12(17)7-5-11/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyVYEIMQXCOZAHDO-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.55
Rot. Bonds4

About 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid

2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid (PubChem CID 18424293) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid
PubChem CID18424293
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid
SMILESCC1=C(C)C(C)(CC(=O)O)N=C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c1-9-10(2)16(3,8-13(19)20)18-14(9)15(21)11-4-6-12(17)7-5-11/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyVYEIMQXCOZAHDO-UHFFFAOYSA-N
XLogP3.55
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid (CID 18424293) is 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid is CC1=C(C)C(C)(CC(=O)O)N=C1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid?
The InChIKey is VYEIMQXCOZAHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-9-10(2)16(3,8-13(19)20)18-14(9)15(21)11-4-6-12(17)7-5-11/h4-7H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid?
2-[5-(4-chlorobenzoyl)-2,3,4-trimethylpyrrol-2-yl]acetic acid has a molecular weight of 305.76 g/mol, XLogP of 3.55, 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)-2,3,4-trimethylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 18424293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).