2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene

C23H33FO — CID 19097886

IUPAC2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene
SMILESCOC/C=C/C1CCC(C2CCC(c3ccc(C)c(F)c3)CC2)CC1
InChIInChI=1S/C23H33FO/c1-17-5-8-22(16-23(17)24)21-13-11-20(12-14-21)19-9-6-18(7-10-19)4-3-15-25-2/h3-5,8,16,18-21H,6-7,9-15H2,1-2H3/b4-3+
InChIKeyJKAXIXCNKXULPW-ONEGZZNKSA-N
MW344.51 g/mol
LogP6.42
Rot. Bonds5

About 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene

2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene (PubChem CID 19097886) has the molecular formula C23H33FO and a molecular weight of 344.51 g/mol. Its IUPAC name is 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene
PubChem CID19097886
Molecular FormulaC23H33FO
Molecular Weight344.51 g/mol
Exact Mass344.25
IUPAC Name2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene
SMILESCOC/C=C/C1CCC(C2CCC(c3ccc(C)c(F)c3)CC2)CC1
InChIInChI=1S/C23H33FO/c1-17-5-8-22(16-23(17)24)21-13-11-20(12-14-21)19-9-6-18(7-10-19)4-3-15-25-2/h3-5,8,16,18-21H,6-7,9-15H2,1-2H3/b4-3+
InChIKeyJKAXIXCNKXULPW-ONEGZZNKSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene?
The IUPAC name of 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene (CID 19097886) is 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene.
What is the SMILES notation for 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene?
The canonical SMILES for 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene is COC/C=C/C1CCC(C2CCC(c3ccc(C)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene?
The InChIKey is JKAXIXCNKXULPW-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H33FO/c1-17-5-8-22(16-23(17)24)21-13-11-20(12-14-21)19-9-6-18(7-10-19)4-3-15-25-2/h3-5,8,16,18-21H,6-7,9-15H2,1-2H3/b4-3+.
What are the key properties of 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene?
2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene has a molecular weight of 344.51 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-1-methylbenzene is sourced from PubChem (CID 19097886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).