1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene

C30H35F3O — CID 88953312

IUPAC1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene
SMILESC=C/C(=C\C=C(/C)c1ccc(COC2CCC(c3ccc(C)cc3F)CC2)c(F)c1F)CCC
InChIInChI=1S/C30H35F3O/c1-5-7-22(6-2)10-9-21(4)26-17-13-24(29(32)30(26)33)19-34-25-14-11-23(12-15-25)27-16-8-20(3)18-28(27)31/h6,8-10,13,16-18,23,25H,2,5,7,11-12,14-15,19H2,1,3-4H3/b21-9+,22-10+
InChIKeyBNARDTFJVCQUQM-VGENTYGXSA-N
MW468.60 g/mol
LogP8.97
Rot. Bonds9

About 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene

1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene (PubChem CID 88953312) has the molecular formula C30H35F3O and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene.

Molecular Properties

Compound Name1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene
PubChem CID88953312
Molecular FormulaC30H35F3O
Molecular Weight468.60 g/mol
Exact Mass468.26
IUPAC Name1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene
SMILESC=C/C(=C\C=C(/C)c1ccc(COC2CCC(c3ccc(C)cc3F)CC2)c(F)c1F)CCC
InChIInChI=1S/C30H35F3O/c1-5-7-22(6-2)10-9-21(4)26-17-13-24(29(32)30(26)33)19-34-25-14-11-23(12-15-25)27-16-8-20(3)18-28(27)31/h6,8-10,13,16-18,23,25H,2,5,7,11-12,14-15,19H2,1,3-4H3/b21-9+,22-10+
InChIKeyBNARDTFJVCQUQM-VGENTYGXSA-N
XLogP8.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(ethoxymethyl)-2,3-difluoro-4-[4-(2-fluoro-4-methylphenyl)cyclohexyl]benzene
CID 58141163
1-[[4-(4-ethyl-2-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141630
2-[4-[4-[(4-ethenyl-2,3-difluorophenyl)methoxy]cyclohexyl]-3-fluorophenyl]oxirane
CID 88589807
2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene
CID 89045918
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
1-cyclopropyl-2-fluoro-4-methylbenzene;ethane
CID 144800459
2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
CID 58140715
2-fluoro-4-methyl-1-(4-methylcyclohexyl)benzene
CID 126578544
1-[[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141585
2-[4-[4-[4-[(2,3-difluoro-4-propylphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967666
1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
CID 70946173
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene?
The IUPAC name of 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene (CID 88953312) is 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene.
What is the SMILES notation for 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene?
The canonical SMILES for 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene is C=C/C(=C\C=C(/C)c1ccc(COC2CCC(c3ccc(C)cc3F)CC2)c(F)c1F)CCC.
What is the InChIKey of 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene?
The InChIKey is BNARDTFJVCQUQM-VGENTYGXSA-N. The full InChI is InChI=1S/C30H35F3O/c1-5-7-22(6-2)10-9-21(4)26-17-13-24(29(32)30(26)33)19-34-25-14-11-23(12-15-25)27-16-8-20(3)18-28(27)31/h6,8-10,13,16-18,23,25H,2,5,7,11-12,14-15,19H2,1,3-4H3/b21-9+,22-10+.
What are the key properties of 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene?
1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene has a molecular weight of 468.60 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene is sourced from PubChem (CID 88953312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).