1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene

C26H32F2O2 — CID 118888339

IUPAC1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene
SMILESCCOc1ccc(COc2ccc(CC/C=C/C3CCC(C)CC3)cc2)c(F)c1F
InChIInChI=1S/C26H32F2O2/c1-3-29-24-17-14-22(25(27)26(24)28)18-30-23-15-12-21(13-16-23)7-5-4-6-20-10-8-19(2)9-11-20/h4,6,12-17,19-20H,3,5,7-11,18H2,1-2H3/b6-4+
InChIKeyUQVXRYWRPFQBSD-GQCTYLIASA-N
MW414.54 g/mol
LogP7.26
Rot. Bonds9

About 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene

1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene (PubChem CID 118888339) has the molecular formula C26H32F2O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene
PubChem CID118888339
Molecular FormulaC26H32F2O2
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene
SMILESCCOc1ccc(COc2ccc(CC/C=C/C3CCC(C)CC3)cc2)c(F)c1F
InChIInChI=1S/C26H32F2O2/c1-3-29-24-17-14-22(25(27)26(24)28)18-30-23-15-12-21(13-16-23)7-5-4-6-20-10-8-19(2)9-11-20/h4,6,12-17,19-20H,3,5,7-11,18H2,1-2H3/b6-4+
InChIKeyUQVXRYWRPFQBSD-GQCTYLIASA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene (CID 118888339) is 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene is CCOc1ccc(COc2ccc(CC/C=C/C3CCC(C)CC3)cc2)c(F)c1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene?
The InChIKey is UQVXRYWRPFQBSD-GQCTYLIASA-N. The full InChI is InChI=1S/C26H32F2O2/c1-3-29-24-17-14-22(25(27)26(24)28)18-30-23-15-12-21(13-16-23)7-5-4-6-20-10-8-19(2)9-11-20/h4,6,12-17,19-20H,3,5,7-11,18H2,1-2H3/b6-4+.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene?
1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene has a molecular weight of 414.54 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]phenoxy]methyl]benzene is sourced from PubChem (CID 118888339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).