[2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate

C24H29F3O4 — CID 59360274

IUPAC[2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H29F3O4/c1-14(2)24(29)30-13-22(28)31-19-9-7-16(8-10-19)15-3-5-17(6-4-15)18-11-20(25)23(27)21(26)12-18/h11-12,15-17,19H,1,3-10,13H2,2H3
InChIKeyIEUSPMCAAXULGC-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.60
Rot. Bonds6

About [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate

[2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate (PubChem CID 59360274) has the molecular formula C24H29F3O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate
PubChem CID59360274
Molecular FormulaC24H29F3O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name[2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H29F3O4/c1-14(2)24(29)30-13-22(28)31-19-9-7-16(8-10-19)15-3-5-17(6-4-15)18-11-20(25)23(27)21(26)12-18/h11-12,15-17,19H,1,3-10,13H2,2H3
InChIKeyIEUSPMCAAXULGC-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 58609067
4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexan-1-amine
CID 152934815
[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate
CID 58309152
6-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]hexyl 2-methylprop-2-enoate
CID 59360200
[5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate
CID 163978994
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate
CID 86708829
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864662
[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate
CID 139645779
[4-(4-propylphenyl)cyclohexyl] 2-methylprop-2-enoate
CID 122470150
1-cyclohexyl-4-(3,4,5-trifluorophenyl)cycloheptane
CID 134447912

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate (CID 59360274) is [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate?
The InChIKey is IEUSPMCAAXULGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O4/c1-14(2)24(29)30-13-22(28)31-19-9-7-16(8-10-19)15-3-5-17(6-4-15)18-11-20(25)23(27)21(26)12-18/h11-12,15-17,19H,1,3-10,13H2,2H3.
What are the key properties of [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate?
[2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate has a molecular weight of 438.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59360274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).