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

C18H24ClFO2 — CID 67790684

IUPAC(4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate
SMILESCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H24ClFO2/c1-2-3-13-4-6-14(7-5-13)8-11-18(21)22-15-9-10-16(19)17(20)12-15/h9-10,12-14H,2-8,11H2,1H3
InChIKeyOUZPVLGEVLIOFI-UHFFFAOYSA-N
MW326.84 g/mol
LogP5.77
Rot. Bonds6

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

(4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate (PubChem CID 67790684) has the molecular formula C18H24ClFO2 and a molecular weight of 326.84 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate
PubChem CID67790684
Molecular FormulaC18H24ClFO2
Molecular Weight326.84 g/mol
Exact Mass326.14
IUPAC Name(4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate
SMILESCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H24ClFO2/c1-2-3-13-4-6-14(7-5-13)8-11-18(21)22-15-9-10-16(19)17(20)12-15/h9-10,12-14H,2-8,11H2,1H3
InChIKeyOUZPVLGEVLIOFI-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.84
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-propylcyclohexyl)propanoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate (CID 67790684) is (4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate is CCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate?
The InChIKey is OUZPVLGEVLIOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFO2/c1-2-3-13-4-6-14(7-5-13)8-11-18(21)22-15-9-10-16(19)17(20)12-15/h9-10,12-14H,2-8,11H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate?
(4-chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate has a molecular weight of 326.84 g/mol, XLogP of 5.77, 6 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-propylcyclohexyl)propanoate is sourced from PubChem (CID 67790684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).