1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene

C31H46F2O — CID 77417175

IUPAC1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene
SMILESCCCCCC1=CCC(C2CCC(C=CCCc3ccc(OCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C31H46F2O/c1-3-5-7-10-24-13-17-26(18-14-24)27-19-15-25(16-20-27)11-8-9-12-28-21-22-29(31(33)30(28)32)34-23-6-4-2/h8,11,13,21-22,25-27H,3-7,9-10,12,14-20,23H2,1-2H3
InChIKeyHPKNEKGWVPLZOQ-UHFFFAOYSA-N
MW472.70 g/mol
LogP9.75
Rot. Bonds13

About 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene

1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene (PubChem CID 77417175) has the molecular formula C31H46F2O and a molecular weight of 472.70 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene
PubChem CID77417175
Molecular FormulaC31H46F2O
Molecular Weight472.70 g/mol
Exact Mass472.35
IUPAC Name1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene
SMILESCCCCCC1=CCC(C2CCC(C=CCCc3ccc(OCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C31H46F2O/c1-3-5-7-10-24-13-17-26(18-14-24)27-19-15-25(16-20-27)11-8-9-12-28-21-22-29(31(33)30(28)32)34-23-6-4-2/h8,11,13,21-22,25-27H,3-7,9-10,12,14-20,23H2,1-2H3
InChIKeyHPKNEKGWVPLZOQ-UHFFFAOYSA-N
XLogP9.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 59.75
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

2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane
CID 88861107
2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene
CID 77417232
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 77417388
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631739
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 118316610
1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886065
1-[(E)-but-2-enoxy]-2,3-difluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]benzene
CID 118886029
1-(cyclobutylmethoxy)-4-[(E)-4-cyclopropylbut-3-enyl]-2,3-difluorobenzene
CID 153282251
1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200
1-[4-(4-butylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 77417237
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene (CID 77417175) is 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene is CCCCCC1=CCC(C2CCC(C=CCCc3ccc(OCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene?
The InChIKey is HPKNEKGWVPLZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2O/c1-3-5-7-10-24-13-17-26(18-14-24)27-19-15-25(16-20-27)11-8-9-12-28-21-22-29(31(33)30(28)32)34-23-6-4-2/h8,11,13,21-22,25-27H,3-7,9-10,12,14-20,23H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene?
1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene has a molecular weight of 472.70 g/mol, XLogP of 9.75, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene is sourced from PubChem (CID 77417175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).