1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene

C26H38F2O — CID 130352067

IUPAC1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene
SMILESC=CC1CCC(COC2CCC(c3ccc(CCCCC)cc3)CC2)CC1(F)F
InChIInChI=1S/C26H38F2O/c1-3-5-6-7-20-8-11-22(12-9-20)23-13-16-25(17-14-23)29-19-21-10-15-24(4-2)26(27,28)18-21/h4,8-9,11-12,21,23-25H,2-3,5-7,10,13-19H2,1H3
InChIKeyCYEBEMDIPJYACG-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.70
Rot. Bonds9

About 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene

1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene (PubChem CID 130352067) has the molecular formula C26H38F2O and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene.

Molecular Properties

Compound Name1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene
PubChem CID130352067
Molecular FormulaC26H38F2O
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene
SMILESC=CC1CCC(COC2CCC(c3ccc(CCCCC)cc3)CC2)CC1(F)F
InChIInChI=1S/C26H38F2O/c1-3-5-6-7-20-8-11-22(12-9-20)23-13-16-25(17-14-23)29-19-21-10-15-24(4-2)26(27,28)18-21/h4,8-9,11-12,21,23-25H,2-3,5-7,10,13-19H2,1H3
InChIKeyCYEBEMDIPJYACG-UHFFFAOYSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene
CID 130352091
1-[4-(4-ethenyl-3,3-difluorocyclohexyl)cyclohexyl]-4-propylbenzene
CID 130352058
(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613344
(E)-2-fluoro-3-[4-[[4-(4-heptylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612761
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739235
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene
CID 130352196
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene?
The IUPAC name of 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene (CID 130352067) is 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene.
What is the SMILES notation for 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene?
The canonical SMILES for 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene is C=CC1CCC(COC2CCC(c3ccc(CCCCC)cc3)CC2)CC1(F)F.
What is the InChIKey of 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene?
The InChIKey is CYEBEMDIPJYACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O/c1-3-5-6-7-20-8-11-22(12-9-20)23-13-16-25(17-14-23)29-19-21-10-15-24(4-2)26(27,28)18-21/h4,8-9,11-12,21,23-25H,2-3,5-7,10,13-19H2,1H3.
What are the key properties of 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene?
1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene has a molecular weight of 404.59 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene is sourced from PubChem (CID 130352067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).