[4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate

C21H26F2O2 — CID 19706381

IUPAC[4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(C2CCC(c3cccc(F)c3F)CC2)CC1
InChIInChI=1S/C21H26F2O2/c1-2-20(24)25-17-12-10-15(11-13-17)14-6-8-16(9-7-14)18-4-3-5-19(22)21(18)23/h2-5,14-17H,1,6-13H2
InChIKeyZXWMWTZZOMHAQV-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.53
Rot. Bonds4

About [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate

[4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate (PubChem CID 19706381) has the molecular formula C21H26F2O2 and a molecular weight of 348.43 g/mol. Its IUPAC name is [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate
PubChem CID19706381
Molecular FormulaC21H26F2O2
Molecular Weight348.43 g/mol
Exact Mass348.19
IUPAC Name[4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(C2CCC(c3cccc(F)c3F)CC2)CC1
InChIInChI=1S/C21H26F2O2/c1-2-20(24)25-17-12-10-15(11-13-17)14-6-8-16(9-7-14)18-4-3-5-19(22)21(18)23/h2-5,14-17H,1,6-13H2
InChIKeyZXWMWTZZOMHAQV-UHFFFAOYSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate?
The IUPAC name of [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate (CID 19706381) is [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate?
The canonical SMILES for [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCC(C2CCC(c3cccc(F)c3F)CC2)CC1.
What is the InChIKey of [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate?
The InChIKey is ZXWMWTZZOMHAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O2/c1-2-20(24)25-17-12-10-15(11-13-17)14-6-8-16(9-7-14)18-4-3-5-19(22)21(18)23/h2-5,14-17H,1,6-13H2.
What are the key properties of [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate?
[4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate has a molecular weight of 348.43 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,3-difluorophenyl)cyclohexyl]cyclohexyl] prop-2-enoate is sourced from PubChem (CID 19706381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).