2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid

C16H18ClIO3 — CID 21454169

IUPAC2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid
SMILESCC(=O)c1cc(C(Cl)C(=O)O)cc(I)c1C1CCCCC1
InChIInChI=1S/C16H18ClIO3/c1-9(19)12-7-11(15(17)16(20)21)8-13(18)14(12)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3,(H,20,21)
InChIKeyNUKJDTQQJWXGOP-UHFFFAOYSA-N
MW420.67 g/mol
LogP4.91
Rot. Bonds4

About 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid

2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid (PubChem CID 21454169) has the molecular formula C16H18ClIO3 and a molecular weight of 420.67 g/mol. Its IUPAC name is 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid.

Molecular Properties

Compound Name2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid
PubChem CID21454169
Molecular FormulaC16H18ClIO3
Molecular Weight420.67 g/mol
Exact Mass420.00
IUPAC Name2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid
SMILESCC(=O)c1cc(C(Cl)C(=O)O)cc(I)c1C1CCCCC1
InChIInChI=1S/C16H18ClIO3/c1-9(19)12-7-11(15(17)16(20)21)8-13(18)14(12)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3,(H,20,21)
InChIKeyNUKJDTQQJWXGOP-UHFFFAOYSA-N
XLogP4.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.67
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic 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-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid?
The IUPAC name of 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid (CID 21454169) is 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid.
What is the SMILES notation for 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid?
The canonical SMILES for 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid is CC(=O)c1cc(C(Cl)C(=O)O)cc(I)c1C1CCCCC1.
What is the InChIKey of 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid?
The InChIKey is NUKJDTQQJWXGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClIO3/c1-9(19)12-7-11(15(17)16(20)21)8-13(18)14(12)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3,(H,20,21).
What are the key properties of 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid?
2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid has a molecular weight of 420.67 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid is sourced from PubChem (CID 21454169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).