[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C25H32F2O4 — CID 165055517

IUPAC[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCc1c(F)cc(OC(=O)C2CCC(C3CCC(C)CC3)CC2)cc1F
InChIInChI=1S/C25H32F2O4/c1-15(2)24(28)30-14-21-22(26)12-20(13-23(21)27)31-25(29)19-10-8-18(9-11-19)17-6-4-16(3)5-7-17/h12-13,16-19H,1,4-11,14H2,2-3H3
InChIKeyQIRJLEBATIFQAV-UHFFFAOYSA-N
MW434.52 g/mol
LogP6.12
Rot. Bonds6

About [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 165055517) has the molecular formula C25H32F2O4 and a molecular weight of 434.52 g/mol. Its IUPAC name is [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID165055517
Molecular FormulaC25H32F2O4
Molecular Weight434.52 g/mol
Exact Mass434.23
IUPAC Name[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCc1c(F)cc(OC(=O)C2CCC(C3CCC(C)CC3)CC2)cc1F
InChIInChI=1S/C25H32F2O4/c1-15(2)24(28)30-14-21-22(26)12-20(13-23(21)27)31-25(29)19-10-8-18(9-11-19)17-6-4-16(3)5-7-17/h12-13,16-19H,1,4-11,14H2,2-3H3
InChIKeyQIRJLEBATIFQAV-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 20654468
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3,5-difluorophenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 88998962
[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870320
bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 129258150
[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 167706278
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
(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

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 165055517) is [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is C=C(C)C(=O)OCc1c(F)cc(OC(=O)C2CCC(C3CCC(C)CC3)CC2)cc1F.
What is the InChIKey of [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is QIRJLEBATIFQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O4/c1-15(2)24(28)30-14-21-22(26)12-20(13-23(21)27)31-25(29)19-10-8-18(9-11-19)17-6-4-16(3)5-7-17/h12-13,16-19H,1,4-11,14H2,2-3H3.
What are the key properties of [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 165055517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).