[2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate

C30H33FO3 — CID 70499591

IUPAC[2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate
SMILESCCC(C)COc1ccc(C2CCC(C(=O)Oc3ccccc3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C30H33FO3/c1-3-21(2)20-33-27-18-14-23(15-19-27)22-8-10-25(11-9-22)30(32)34-29-7-5-4-6-28(29)24-12-16-26(31)17-13-24/h4-7,12-19,21-22,25H,3,8-11,20H2,1-2H3
InChIKeyWSRYXUNTPMXIRF-UHFFFAOYSA-N
MW460.59 g/mol
LogP7.80
Rot. Bonds8

About [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate

[2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate (PubChem CID 70499591) has the molecular formula C30H33FO3 and a molecular weight of 460.59 g/mol. Its IUPAC name is [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate
PubChem CID70499591
Molecular FormulaC30H33FO3
Molecular Weight460.59 g/mol
Exact Mass460.24
IUPAC Name[2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate
SMILESCCC(C)COc1ccc(C2CCC(C(=O)Oc3ccccc3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C30H33FO3/c1-3-21(2)20-33-27-18-14-23(15-19-27)22-8-10-25(11-9-22)30(32)34-29-7-5-4-6-28(29)24-12-16-26(31)17-13-24/h4-7,12-19,21-22,25H,3,8-11,20H2,1-2H3
InChIKeyWSRYXUNTPMXIRF-UHFFFAOYSA-N
XLogP7.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 57.80
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

1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 14716777
(2-phenylphenyl) cyclopropanecarboxylate
CID 91695306
1-cyclohexyl-4-(2-methylbutoxy)benzene;ethane;formaldehyde
CID 171788366
2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144549629
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
CID 57221058
(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
CID 70581355
1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one
CID 20560873
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19979900
[2-(4-fluorophenyl)phenyl] N,N-di(propan-2-yl)carbamate
CID 101050040

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate (CID 70499591) is [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate is CCC(C)COc1ccc(C2CCC(C(=O)Oc3ccccc3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate?
The InChIKey is WSRYXUNTPMXIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO3/c1-3-21(2)20-33-27-18-14-23(15-19-27)22-8-10-25(11-9-22)30(32)34-29-7-5-4-6-28(29)24-12-16-26(31)17-13-24/h4-7,12-19,21-22,25H,3,8-11,20H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate?
[2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate has a molecular weight of 460.59 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70499591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).