[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate

C23H24F4O3 — CID 162547970

IUPAC[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2ccc(CCC(F)(F)Oc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C23H24F4O3/c1-15-2-6-17(7-3-15)22(28)29-18-8-4-16(5-9-18)12-13-23(26,27)30-19-10-11-20(24)21(25)14-19/h4-5,8-11,14-15,17H,2-3,6-7,12-13H2,1H3
InChIKeyVWUSNYDGZPGIJB-UHFFFAOYSA-N
MW424.43 g/mol
LogP6.30
Rot. Bonds7

About [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate

[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 162547970) has the molecular formula C23H24F4O3 and a molecular weight of 424.43 g/mol. Its IUPAC name is [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID162547970
Molecular FormulaC23H24F4O3
Molecular Weight424.43 g/mol
Exact Mass424.17
IUPAC Name[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2ccc(CCC(F)(F)Oc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C23H24F4O3/c1-15-2-6-17(7-3-15)22(28)29-18-8-4-16(5-9-18)12-13-23(26,27)30-19-10-11-20(24)21(25)14-19/h4-5,8-11,14-15,17H,2-3,6-7,12-13H2,1H3
InChIKeyVWUSNYDGZPGIJB-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 56.30
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

(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 20654468
(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159773251
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534753
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 18650567
[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 18650590
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 20726274
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate (CID 162547970) is [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)Oc2ccc(CCC(F)(F)Oc3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is VWUSNYDGZPGIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4O3/c1-15-2-6-17(7-3-15)22(28)29-18-8-4-16(5-9-18)12-13-23(26,27)30-19-10-11-20(24)21(25)14-19/h4-5,8-11,14-15,17H,2-3,6-7,12-13H2,1H3.
What are the key properties of [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate?
[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 162547970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).