1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene

C31H39F3O — CID 88953408

IUPAC1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene
SMILESC=C=C/C=C(\C=C(\F)CC1CCC(CCc2ccc(C3=CCC(CC)CC3)c(F)c2F)CC1)OC
InChIInChI=1S/C31H39F3O/c1-4-6-7-28(35-3)21-27(32)20-24-10-8-23(9-11-24)14-17-26-18-19-29(31(34)30(26)33)25-15-12-22(5-2)13-16-25/h6-7,15,18-19,21-24H,1,5,8-14,16-17,20H2,2-3H3/b27-21+,28-7+
InChIKeyWDHAOKKNXLNUJZ-WIFVNYGMSA-N
MW484.65 g/mol
LogP9.41
Rot. Bonds10

About 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene

1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene (PubChem CID 88953408) has the molecular formula C31H39F3O and a molecular weight of 484.65 g/mol. Its IUPAC name is 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene
PubChem CID88953408
Molecular FormulaC31H39F3O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene
SMILESC=C=C/C=C(\C=C(\F)CC1CCC(CCc2ccc(C3=CCC(CC)CC3)c(F)c2F)CC1)OC
InChIInChI=1S/C31H39F3O/c1-4-6-7-28(35-3)21-27(32)20-24-10-8-23(9-11-24)14-17-26-18-19-29(31(34)30(26)33)25-15-12-22(5-2)13-16-25/h6-7,15,18-19,21-24H,1,5,8-14,16-17,20H2,2-3H3/b27-21+,28-7+
InChIKeyWDHAOKKNXLNUJZ-WIFVNYGMSA-N
XLogP9.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene (CID 88953408) is 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene is C=C=C/C=C(\C=C(\F)CC1CCC(CCc2ccc(C3=CCC(CC)CC3)c(F)c2F)CC1)OC.
What is the InChIKey of 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene?
The InChIKey is WDHAOKKNXLNUJZ-WIFVNYGMSA-N. The full InChI is InChI=1S/C31H39F3O/c1-4-6-7-28(35-3)21-27(32)20-24-10-8-23(9-11-24)14-17-26-18-19-29(31(34)30(26)33)25-15-12-22(5-2)13-16-25/h6-7,15,18-19,21-24H,1,5,8-14,16-17,20H2,2-3H3/b27-21+,28-7+.
What are the key properties of 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene?
1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene has a molecular weight of 484.65 g/mol, XLogP of 9.41, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 88953408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).