[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate

C23H31F3O4 — CID 90369646

IUPAC[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC(C)OC2CCCCC2)cc1
InChIInChI=1S/C23H31F3O4/c1-16(2)21(27)30-22(4,14-15-23(24,25)26)18-10-12-20(13-11-18)29-17(3)28-19-8-6-5-7-9-19/h10-13,17,19H,1,5-9,14-15H2,2-4H3
InChIKeyIGIOJBSMDNLOIQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.44
Rot. Bonds9

About [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate

[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate (PubChem CID 90369646) has the molecular formula C23H31F3O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate
PubChem CID90369646
Molecular FormulaC23H31F3O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC(C)OC2CCCCC2)cc1
InChIInChI=1S/C23H31F3O4/c1-16(2)21(27)30-22(4,14-15-23(24,25)26)18-10-12-20(13-11-18)29-17(3)28-19-8-6-5-7-9-19/h10-13,17,19H,1,5-9,14-15H2,2-4H3
InChIKeyIGIOJBSMDNLOIQ-UHFFFAOYSA-N
XLogP6.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate (CID 90369646) is [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC(C)OC2CCCCC2)cc1.
What is the InChIKey of [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is IGIOJBSMDNLOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O4/c1-16(2)21(27)30-22(4,14-15-23(24,25)26)18-10-12-20(13-11-18)29-17(3)28-19-8-6-5-7-9-19/h10-13,17,19H,1,5-9,14-15H2,2-4H3.
What are the key properties of [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate?
[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 428.49 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 90369646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).