(3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate

C22H24F2O2 — CID 21464597

IUPAC(3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H24F2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(25)26-19-12-13-20(23)21(24)14-19/h8-16H,2-7H2,1H3
InChIKeyIQLRFJMGWZXTJA-UHFFFAOYSA-N
MW358.43 g/mol
LogP6.26
Rot. Bonds5

About (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate

(3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate (PubChem CID 21464597) has the molecular formula C22H24F2O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate
PubChem CID21464597
Molecular FormulaC22H24F2O2
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name(3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H24F2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(25)26-19-12-13-20(23)21(24)14-19/h8-16H,2-7H2,1H3
InChIKeyIQLRFJMGWZXTJA-UHFFFAOYSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 56.26
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 (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate (CID 21464597) is (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate?
The InChIKey is IQLRFJMGWZXTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(25)26-19-12-13-20(23)21(24)14-19/h8-16H,2-7H2,1H3.
What are the key properties of (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate?
(3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate has a molecular weight of 358.43 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 21464597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).