(3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate

C24H28F2O3 — CID 23391188

IUPAC(3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate
SMILESCCCc1ccc(OC(=O)c2ccc(C3CCC(OCC)CC3)cc2F)cc1F
InChIInChI=1S/C24H28F2O3/c1-3-5-17-8-12-20(15-22(17)25)29-24(27)21-13-9-18(14-23(21)26)16-6-10-19(11-7-16)28-4-2/h8-9,12-16,19H,3-7,10-11H2,1-2H3
InChIKeyXPPAFYCRRHMORZ-UHFFFAOYSA-N
MW402.48 g/mol
LogP6.20
Rot. Bonds7

About (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate

(3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate (PubChem CID 23391188) has the molecular formula C24H28F2O3 and a molecular weight of 402.48 g/mol. Its IUPAC name is (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate
PubChem CID23391188
Molecular FormulaC24H28F2O3
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC Name(3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate
SMILESCCCc1ccc(OC(=O)c2ccc(C3CCC(OCC)CC3)cc2F)cc1F
InChIInChI=1S/C24H28F2O3/c1-3-5-17-8-12-20(15-22(17)25)29-24(27)21-13-9-18(14-23(21)26)16-6-10-19(11-7-16)28-4-2/h8-9,12-16,19H,3-7,10-11H2,1-2H3
InChIKeyXPPAFYCRRHMORZ-UHFFFAOYSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate?
The IUPAC name of (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate (CID 23391188) is (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate.
What is the SMILES notation for (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate?
The canonical SMILES for (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate is CCCc1ccc(OC(=O)c2ccc(C3CCC(OCC)CC3)cc2F)cc1F.
What is the InChIKey of (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate?
The InChIKey is XPPAFYCRRHMORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O3/c1-3-5-17-8-12-20(15-22(17)25)29-24(27)21-13-9-18(14-23(21)26)16-6-10-19(11-7-16)28-4-2/h8-9,12-16,19H,3-7,10-11H2,1-2H3.
What are the key properties of (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate?
(3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate has a molecular weight of 402.48 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-propylphenyl) 4-(4-ethoxycyclohexyl)-2-fluorobenzoate is sourced from PubChem (CID 23391188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).