(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate

C23H30F2O2 — CID 20705670

IUPAC(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(/C=C/C3CCC(C)CC3)CC2)c(F)c1F
InChIInChI=1S/C23H30F2O2/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)23(26)27-20-14-5-16(2)21(24)22(20)25/h5,8-9,14-15,17-19H,3-4,6-7,10-13H2,1-2H3/b9-8+
InChIKeyOIVDZXURMICETA-CMDGGOBGSA-N
MW376.49 g/mol
LogP6.37
Rot. Bonds4

About (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate

(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate (PubChem CID 20705670) has the molecular formula C23H30F2O2 and a molecular weight of 376.49 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
PubChem CID20705670
Molecular FormulaC23H30F2O2
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(/C=C/C3CCC(C)CC3)CC2)c(F)c1F
InChIInChI=1S/C23H30F2O2/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)23(26)27-20-14-5-16(2)21(24)22(20)25/h5,8-9,14-15,17-19H,3-4,6-7,10-13H2,1-2H3/b9-8+
InChIKeyOIVDZXURMICETA-CMDGGOBGSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate
CID 118336803
(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
CID 118119078
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
CID 91270931
1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen
CID 158609923
[2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)
CID 58058558
(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate
CID 118316588
(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790802
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 122502276
(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate
CID 118316592
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867462

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate (CID 20705670) is (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate is Cc1ccc(OC(=O)C2CCC(/C=C/C3CCC(C)CC3)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The InChIKey is OIVDZXURMICETA-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H30F2O2/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)23(26)27-20-14-5-16(2)21(24)22(20)25/h5,8-9,14-15,17-19H,3-4,6-7,10-13H2,1-2H3/b9-8+.
What are the key properties of (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 20705670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).