(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate

C24H26ClFO4 — CID 59297245

IUPAC(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate
SMILESCCCCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(F)cc3)c(Cl)c2)CC1
InChIInChI=1S/C24H26ClFO4/c1-2-3-4-16-5-7-17(8-6-16)23(27)30-20-13-14-21(22(25)15-20)24(28)29-19-11-9-18(26)10-12-19/h9-17H,2-8H2,1H3
InChIKeyQNDXXOJAHIWMEM-UHFFFAOYSA-N
MW432.92 g/mol
LogP6.60
Rot. Bonds7

About (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate

(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate (PubChem CID 59297245) has the molecular formula C24H26ClFO4 and a molecular weight of 432.92 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate
PubChem CID59297245
Molecular FormulaC24H26ClFO4
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate
SMILESCCCCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(F)cc3)c(Cl)c2)CC1
InChIInChI=1S/C24H26ClFO4/c1-2-3-4-16-5-7-17(8-6-16)23(27)30-20-13-14-21(22(25)15-20)24(28)29-19-11-9-18(26)10-12-19/h9-17H,2-8H2,1H3
InChIKeyQNDXXOJAHIWMEM-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.92
LogP ≤ 56.60
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

2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 70560451
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(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-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376059
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
(4-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866770
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate?
The IUPAC name of (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate (CID 59297245) is (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate.
What is the SMILES notation for (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate?
The canonical SMILES for (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate is CCCCC1CCC(C(=O)Oc2ccc(C(=O)Oc3ccc(F)cc3)c(Cl)c2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate?
The InChIKey is QNDXXOJAHIWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFO4/c1-2-3-4-16-5-7-17(8-6-16)23(27)30-20-13-14-21(22(25)15-20)24(28)29-19-11-9-18(26)10-12-19/h9-17H,2-8H2,1H3.
What are the key properties of (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate?
(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate has a molecular weight of 432.92 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate is sourced from PubChem (CID 59297245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).