(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate

C23H25FO4 — CID 22131611

IUPAC(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
SMILESCCCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C23H25FO4/c1-2-3-16-4-6-17(7-5-16)22(25)27-20-12-8-18(9-13-20)23(26)28-21-14-10-19(24)11-15-21/h8-17H,2-7H2,1H3
InChIKeyATSCNFHKDIWQJQ-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.56
Rot. Bonds6

About (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate

(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate (PubChem CID 22131611) has the molecular formula C23H25FO4 and a molecular weight of 384.45 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
PubChem CID22131611
Molecular FormulaC23H25FO4
Molecular Weight384.45 g/mol
Exact Mass384.17
IUPAC Name(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
SMILESCCCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C23H25FO4/c1-2-3-16-4-6-17(7-5-16)22(25)27-20-12-8-18(9-13-20)23(26)28-21-14-10-19(24)11-15-21/h8-17H,2-7H2,1H3
InChIKeyATSCNFHKDIWQJQ-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate
CID 59297245
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
(6-fluoro-3-pyridinyl) 4-propylcyclohexane-1-carboxylate
CID 19765611
(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate
CID 122502291
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate?
The IUPAC name of (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate (CID 22131611) is (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate.
What is the SMILES notation for (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate?
The canonical SMILES for (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate is CCCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate?
The InChIKey is ATSCNFHKDIWQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO4/c1-2-3-16-4-6-17(7-5-16)22(25)27-20-12-8-18(9-13-20)23(26)28-21-14-10-19(24)11-15-21/h8-17H,2-7H2,1H3.
What are the key properties of (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate?
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate has a molecular weight of 384.45 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate is sourced from PubChem (CID 22131611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).