[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate

C24H29ClO2 — CID 3093777

IUPAC[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
SMILESCCCCCC1CCC(c2ccc(OC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C24H29ClO2/c1-2-3-4-7-18-10-12-19(13-11-18)20-14-16-21(17-15-20)27-24(26)22-8-5-6-9-23(22)25/h5-6,8-9,14-19H,2-4,7,10-13H2,1H3
InChIKeyOBQPRADIAKHMHB-UHFFFAOYSA-N
MW384.95 g/mol
LogP7.41
Rot. Bonds7

About [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate

[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate (PubChem CID 3093777) has the molecular formula C24H29ClO2 and a molecular weight of 384.95 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
PubChem CID3093777
Molecular FormulaC24H29ClO2
Molecular Weight384.95 g/mol
Exact Mass384.19
IUPAC Name[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
SMILESCCCCCC1CCC(c2ccc(OC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C24H29ClO2/c1-2-3-4-7-18-10-12-19(13-11-18)20-14-16-21(17-15-20)27-24(26)22-8-5-6-9-23(22)25/h5-6,8-9,14-19H,2-4,7,10-13H2,1H3
InChIKeyOBQPRADIAKHMHB-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate
CID 3093773
[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
CID 70521539
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate
CID 88640787
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate (CID 3093777) is [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate is CCCCCC1CCC(c2ccc(OC(=O)c3ccccc3Cl)cc2)CC1.
What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate?
The InChIKey is OBQPRADIAKHMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO2/c1-2-3-4-7-18-10-12-19(13-11-18)20-14-16-21(17-15-20)27-24(26)22-8-5-6-9-23(22)25/h5-6,8-9,14-19H,2-4,7,10-13H2,1H3.
What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate?
[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate has a molecular weight of 384.95 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3093777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).