[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate

C22H24Cl2O2 — CID 70521539

IUPAC[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C22H24Cl2O2/c1-2-3-15-4-6-16(7-5-15)17-8-11-19(12-9-17)26-22(25)20-13-10-18(23)14-21(20)24/h8-16H,2-7H2,1H3
InChIKeyKQKFOLMJPDLTDZ-UHFFFAOYSA-N
MW391.34 g/mol
LogP7.29
Rot. Bonds5

About [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate

[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate (PubChem CID 70521539) has the molecular formula C22H24Cl2O2 and a molecular weight of 391.34 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
PubChem CID70521539
Molecular FormulaC22H24Cl2O2
Molecular Weight391.34 g/mol
Exact Mass390.12
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C22H24Cl2O2/c1-2-3-15-4-6-16(7-5-15)17-8-11-19(12-9-17)26-22(25)20-13-10-18(23)14-21(20)24/h8-16H,2-7H2,1H3
InChIKeyKQKFOLMJPDLTDZ-UHFFFAOYSA-N
XLogP7.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
CID 3093777
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate
CID 88640787
[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate
CID 4019592
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate
CID 3093773
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate (CID 70521539) is [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate is CCCC1CCC(c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate?
The InChIKey is KQKFOLMJPDLTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O2/c1-2-3-15-4-6-16(7-5-15)17-8-11-19(12-9-17)26-22(25)20-13-10-18(23)14-21(20)24/h8-16H,2-7H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate?
[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate has a molecular weight of 391.34 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 70521539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).