1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene

C27H40F2O — CID 130352091

IUPAC1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene
SMILESC=CCCC1CCC(COC2CCC(c3ccc(CCCC)cc3)CC2)CC1(F)F
InChIInChI=1S/C27H40F2O/c1-3-5-7-21-9-12-23(13-10-21)24-14-17-26(18-15-24)30-20-22-11-16-25(8-6-4-2)27(28,29)19-22/h4,9-10,12-13,22,24-26H,2-3,5-8,11,14-20H2,1H3
InChIKeyQDJJKMVPULTAIZ-UHFFFAOYSA-N
MW418.61 g/mol
LogP8.09
Rot. Bonds10

About 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene

1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene (PubChem CID 130352091) has the molecular formula C27H40F2O and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene.

Molecular Properties

Compound Name1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene
PubChem CID130352091
Molecular FormulaC27H40F2O
Molecular Weight418.61 g/mol
Exact Mass418.30
IUPAC Name1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene
SMILESC=CCCC1CCC(COC2CCC(c3ccc(CCCC)cc3)CC2)CC1(F)F
InChIInChI=1S/C27H40F2O/c1-3-5-7-21-9-12-23(13-10-21)24-14-17-26(18-15-24)30-20-22-11-16-25(8-6-4-2)27(28,29)19-22/h4,9-10,12-13,22,24-26H,2-3,5-8,11,14-20H2,1H3
InChIKeyQDJJKMVPULTAIZ-UHFFFAOYSA-N
XLogP8.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene
CID 130352067
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene
CID 130352196
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
(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-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739235
1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene
CID 130352201
1-[4-[2-(4-butyl-3,3-difluorocyclohexyl)ethyl]cyclohexyl]-4-methoxybenzene
CID 130352095
1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 130352097
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 19798695

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene?
The IUPAC name of 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene (CID 130352091) is 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene.
What is the SMILES notation for 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene?
The canonical SMILES for 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene is C=CCCC1CCC(COC2CCC(c3ccc(CCCC)cc3)CC2)CC1(F)F.
What is the InChIKey of 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene?
The InChIKey is QDJJKMVPULTAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O/c1-3-5-7-21-9-12-23(13-10-21)24-14-17-26(18-15-24)30-20-22-11-16-25(8-6-4-2)27(28,29)19-22/h4,9-10,12-13,22,24-26H,2-3,5-8,11,14-20H2,1H3.
What are the key properties of 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene?
1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene has a molecular weight of 418.61 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene is sourced from PubChem (CID 130352091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).