5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C22H24ClFO4 — CID 150475831

IUPAC5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)C(C(=O)O)(C2CCCCC2)C=C1c1ccc(Cl)cc1F
InChIInChI=1S/C22H24ClFO4/c1-12-17(16-9-8-15(23)10-18(16)24)11-22(21(27)28,13(2)19(12)20(25)26)14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHSTOZZDCMWZHIW-UHFFFAOYSA-N
MW406.88 g/mol
LogP5.56
Rot. Bonds4

About 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150475831) has the molecular formula C22H24ClFO4 and a molecular weight of 406.88 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150475831
Molecular FormulaC22H24ClFO4
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)C(C(=O)O)(C2CCCCC2)C=C1c1ccc(Cl)cc1F
InChIInChI=1S/C22H24ClFO4/c1-12-17(16-9-8-15(23)10-18(16)24)11-22(21(27)28,13(2)19(12)20(25)26)14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHSTOZZDCMWZHIW-UHFFFAOYSA-N
XLogP5.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.88
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic 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 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150475831) is 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)C(C)C(C(=O)O)(C2CCCCC2)C=C1c1ccc(Cl)cc1F.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is HSTOZZDCMWZHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFO4/c1-12-17(16-9-8-15(23)10-18(16)24)11-22(21(27)28,13(2)19(12)20(25)26)14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 406.88 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-1-cyclohexyl-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150475831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).