(4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate

C21H30ClFO2 — CID 67790242

IUPAC(4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate
SMILESCCCCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C21H30ClFO2/c1-2-3-4-5-6-16-7-9-17(10-8-16)11-14-21(24)25-18-12-13-19(22)20(23)15-18/h12-13,15-17H,2-11,14H2,1H3
InChIKeyPHBLREITBSGMPQ-UHFFFAOYSA-N
MW368.92 g/mol
LogP6.94
Rot. Bonds9

About (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate

(4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate (PubChem CID 67790242) has the molecular formula C21H30ClFO2 and a molecular weight of 368.92 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate
PubChem CID67790242
Molecular FormulaC21H30ClFO2
Molecular Weight368.92 g/mol
Exact Mass368.19
IUPAC Name(4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate
SMILESCCCCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C21H30ClFO2/c1-2-3-4-5-6-16-7-9-17(10-8-16)11-14-21(24)25-18-12-13-19(22)20(23)15-18/h12-13,15-17H,2-11,14H2,1H3
InChIKeyPHBLREITBSGMPQ-UHFFFAOYSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.92
LogP ≤ 56.94
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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate (CID 67790242) is (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate is CCCCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate?
The InChIKey is PHBLREITBSGMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFO2/c1-2-3-4-5-6-16-7-9-17(10-8-16)11-14-21(24)25-18-12-13-19(22)20(23)15-18/h12-13,15-17H,2-11,14H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate?
(4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate has a molecular weight of 368.92 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate is sourced from PubChem (CID 67790242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).