ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate

C24H31FO2 — CID 91162362

IUPACethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
SMILESCC.CCCC1CCC(c2ccc(C(=O)Oc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C22H25FO2.C2H6/c1-2-6-16-9-11-17(12-10-16)18-13-14-20(21(23)15-18)22(24)25-19-7-4-3-5-8-19;1-2/h3-5,7-8,13-17H,2,6,9-12H2,1H3;1-2H3
InChIKeyAAZVOBOTJAXFFS-UHFFFAOYSA-N
MW370.51 g/mol
LogP7.14
Rot. Bonds5

About ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate

ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate (PubChem CID 91162362) has the molecular formula C24H31FO2 and a molecular weight of 370.51 g/mol. Its IUPAC name is ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Nameethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
PubChem CID91162362
Molecular FormulaC24H31FO2
Molecular Weight370.51 g/mol
Exact Mass370.23
IUPAC Nameethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
SMILESCC.CCCC1CCC(c2ccc(C(=O)Oc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C22H25FO2.C2H6/c1-2-6-16-9-11-17(12-10-16)18-13-14-20(21(23)15-18)22(24)25-19-7-4-3-5-8-19;1-2/h3-5,7-8,13-17H,2,6,9-12H2,1H3;1-2H3
InChIKeyAAZVOBOTJAXFFS-UHFFFAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 170842251
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
CID 70521539
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21053041
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961

Frequently Asked Questions

What is the IUPAC name of ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The IUPAC name of ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate (CID 91162362) is ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate is CC.CCCC1CCC(c2ccc(C(=O)Oc3ccccc3)c(F)c2)CC1.
What is the InChIKey of ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The InChIKey is AAZVOBOTJAXFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO2.C2H6/c1-2-6-16-9-11-17(12-10-16)18-13-14-20(21(23)15-18)22(24)25-19-7-4-3-5-8-19;1-2/h3-5,7-8,13-17H,2,6,9-12H2,1H3;1-2H3.
What are the key properties of ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate?
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate has a molecular weight of 370.51 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 91162362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).