2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene

C21H30F2O2 — CID 70365821

IUPAC2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene
SMILESCCCC(C)C1(/C=C/COc2ccc(OC)c(F)c2F)CCCCC1
InChIInChI=1S/C21H30F2O2/c1-4-9-16(2)21(12-6-5-7-13-21)14-8-15-25-18-11-10-17(24-3)19(22)20(18)23/h8,10-11,14,16H,4-7,9,12-13,15H2,1-3H3/b14-8+
InChIKeyWPRPCWSUHSQAFK-RIYZIHGNSA-N
MW352.47 g/mol
LogP6.30
Rot. Bonds8

About 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene

2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene (PubChem CID 70365821) has the molecular formula C21H30F2O2 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene
PubChem CID70365821
Molecular FormulaC21H30F2O2
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene
SMILESCCCC(C)C1(/C=C/COc2ccc(OC)c(F)c2F)CCCCC1
InChIInChI=1S/C21H30F2O2/c1-4-9-16(2)21(12-6-5-7-13-21)14-8-15-25-18-11-10-17(24-3)19(22)20(18)23/h8,10-11,14,16H,4-7,9,12-13,15H2,1-3H3/b14-8+
InChIKeyWPRPCWSUHSQAFK-RIYZIHGNSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.30
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 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene?
The IUPAC name of 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene (CID 70365821) is 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene.
What is the SMILES notation for 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene?
The canonical SMILES for 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene is CCCC(C)C1(/C=C/COc2ccc(OC)c(F)c2F)CCCCC1.
What is the InChIKey of 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene?
The InChIKey is WPRPCWSUHSQAFK-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H30F2O2/c1-4-9-16(2)21(12-6-5-7-13-21)14-8-15-25-18-11-10-17(24-3)19(22)20(18)23/h8,10-11,14,16H,4-7,9,12-13,15H2,1-3H3/b14-8+.
What are the key properties of 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene?
2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene has a molecular weight of 352.47 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methoxy-4-[(E)-3-(1-pentan-2-ylcyclohexyl)prop-2-enoxy]benzene is sourced from PubChem (CID 70365821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).