[4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate

C28H28F2O2 — CID 21248647

IUPAC[4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate
SMILESCCCC1(c2ccc(C(=O)Oc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)CCCCC1
InChIInChI=1S/C28H28F2O2/c1-2-16-28(17-4-3-5-18-28)23-11-6-21(7-12-23)27(31)32-24-13-8-20(9-14-24)22-10-15-25(29)26(30)19-22/h6-15,19H,2-5,16-18H2,1H3
InChIKeyQGSNNOIMWBPUSQ-UHFFFAOYSA-N
MW434.53 g/mol
LogP7.85
Rot. Bonds6

About [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate

[4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate (PubChem CID 21248647) has the molecular formula C28H28F2O2 and a molecular weight of 434.53 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate
PubChem CID21248647
Molecular FormulaC28H28F2O2
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name[4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate
SMILESCCCC1(c2ccc(C(=O)Oc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)CCCCC1
InChIInChI=1S/C28H28F2O2/c1-2-16-28(17-4-3-5-18-28)23-11-6-21(7-12-23)27(31)32-24-13-8-20(9-14-24)22-10-15-25(29)26(30)19-22/h6-15,19H,2-5,16-18H2,1H3
InChIKeyQGSNNOIMWBPUSQ-UHFFFAOYSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 57.85
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-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
CID 57221787
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone
CID 70444403
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate
CID 18993852
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
CID 126610422
[4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate
CID 161174034
[4-(1-fluorocyclohexyl)phenyl] benzoate
CID 134845020

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate?
The IUPAC name of [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate (CID 21248647) is [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate.
What is the SMILES notation for [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate?
The canonical SMILES for [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate is CCCC1(c2ccc(C(=O)Oc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)CCCCC1.
What is the InChIKey of [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate?
The InChIKey is QGSNNOIMWBPUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2O2/c1-2-16-28(17-4-3-5-18-28)23-11-6-21(7-12-23)27(31)32-24-13-8-20(9-14-24)22-10-15-25(29)26(30)19-22/h6-15,19H,2-5,16-18H2,1H3.
What are the key properties of [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate?
[4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate has a molecular weight of 434.53 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate is sourced from PubChem (CID 21248647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).