1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene

C25H33F3O2 — CID 18689218

IUPAC1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene
SMILESC/C=C/C=C/COC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H33F3O2/c1-2-3-4-5-18-29-23-14-10-21(11-15-23)19-6-8-20(9-7-19)22-12-16-24(17-13-22)30-25(26,27)28/h2-5,12-13,16-17,19-21,23H,6-11,14-15,18H2,1H3/b3-2+,5-4+
InChIKeyHLHHKBVXPYDTPK-MQQKCMAXSA-N
MW422.53 g/mol
LogP7.57
Rot. Bonds7

About 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene

1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene (PubChem CID 18689218) has the molecular formula C25H33F3O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene
PubChem CID18689218
Molecular FormulaC25H33F3O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene
SMILESC/C=C/C=C/COC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H33F3O2/c1-2-3-4-5-18-29-23-14-10-21(11-15-23)19-6-8-20(9-7-19)22-12-16-24(17-13-22)30-25(26,27)28/h2-5,12-13,16-17,19-21,23H,6-11,14-15,18H2,1H3/b3-2+,5-4+
InChIKeyHLHHKBVXPYDTPK-MQQKCMAXSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(3-chloroprop-2-enoxy)cyclohexyl]cyclohexyl]-4-fluorobenzene
CID 54534902
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexan-1-one
CID 67758972
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865755
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702461
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59328200
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
2,3,6-trimethyl-4-prop-2-enoxy-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine
CID 145030951
2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine
CID 163544356

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene (CID 18689218) is 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene is C/C=C/C=C/COC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene?
The InChIKey is HLHHKBVXPYDTPK-MQQKCMAXSA-N. The full InChI is InChI=1S/C25H33F3O2/c1-2-3-4-5-18-29-23-14-10-21(11-15-23)19-6-8-20(9-7-19)22-12-16-24(17-13-22)30-25(26,27)28/h2-5,12-13,16-17,19-21,23H,6-11,14-15,18H2,1H3/b3-2+,5-4+.
What are the key properties of 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene?
1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene has a molecular weight of 422.53 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 18689218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).