(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate

C18H23FO3 — CID 70444257

IUPAC(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
SMILESCCCCC(=O)C1CCC(C(=O)Oc2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FO3/c1-2-3-4-17(20)13-5-7-14(8-6-13)18(21)22-16-11-9-15(19)10-12-16/h9-14H,2-8H2,1H3
InChIKeyYWIZZQWFKRZBKF-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.30
Rot. Bonds6

About (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate

(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate (PubChem CID 70444257) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
PubChem CID70444257
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
SMILESCCCCC(=O)C1CCC(C(=O)Oc2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FO3/c1-2-3-4-17(20)13-5-7-14(8-6-13)18(21)22-16-11-9-15(19)10-12-16/h9-14H,2-8H2,1H3
InChIKeyYWIZZQWFKRZBKF-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-fluorophenyl) 4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane-1-carboxylate
CID 67806421
(4-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866770
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
CID 18606767
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate
CID 59297245
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate (CID 70444257) is (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate is CCCCC(=O)C1CCC(C(=O)Oc2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate?
The InChIKey is YWIZZQWFKRZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-2-3-4-17(20)13-5-7-14(8-6-13)18(21)22-16-11-9-15(19)10-12-16/h9-14H,2-8H2,1H3.
What are the key properties of (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate?
(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate is sourced from PubChem (CID 70444257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).