1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene

C32H48F2O — CID 142282758

IUPAC1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene
SMILESC=C(C)CC(COC)c1ccc(/C(F)=C(\F)C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C32H48F2O/c1-5-6-7-8-24-9-11-25(12-10-24)26-13-17-28(18-14-26)31(33)32(34)29-19-15-27(16-20-29)30(22-35-4)21-23(2)3/h15-16,19-20,24-26,28,30H,2,5-14,17-18,21-22H2,1,3-4H3/b32-31+
InChIKeyBXAJBPBDTNKTGZ-QNEJGDQOSA-N
MW486.73 g/mol
LogP10.18
Rot. Bonds12

About 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene

1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene (PubChem CID 142282758) has the molecular formula C32H48F2O and a molecular weight of 486.73 g/mol. Its IUPAC name is 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene.

Molecular Properties

Compound Name1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene
PubChem CID142282758
Molecular FormulaC32H48F2O
Molecular Weight486.73 g/mol
Exact Mass486.37
IUPAC Name1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene
SMILESC=C(C)CC(COC)c1ccc(/C(F)=C(\F)C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C32H48F2O/c1-5-6-7-8-24-9-11-25(12-10-24)26-13-17-28(18-14-26)31(33)32(34)29-19-15-27(16-20-29)30(22-35-4)21-23(2)3/h15-16,19-20,24-26,28,30H,2,5-14,17-18,21-22H2,1,3-4H3/b32-31+
InChIKeyBXAJBPBDTNKTGZ-QNEJGDQOSA-N
XLogP10.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 510.18
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

[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 142282099
[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 138529617
[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 155029880
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 145412014
1-pentyl-4-[4-[(E)-2-(4-prop-1-en-2-ylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 142281934
4-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]benzaldehyde
CID 139686999
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
1-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-4-[2-(4-methylphenyl)ethyl]benzene
CID 67590195
2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol
CID 145411775
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene?
The IUPAC name of 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene (CID 142282758) is 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene.
What is the SMILES notation for 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene?
The canonical SMILES for 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene is C=C(C)CC(COC)c1ccc(/C(F)=C(\F)C2CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene?
The InChIKey is BXAJBPBDTNKTGZ-QNEJGDQOSA-N. The full InChI is InChI=1S/C32H48F2O/c1-5-6-7-8-24-9-11-25(12-10-24)26-13-17-28(18-14-26)31(33)32(34)29-19-15-27(16-20-29)30(22-35-4)21-23(2)3/h15-16,19-20,24-26,28,30H,2,5-14,17-18,21-22H2,1,3-4H3/b32-31+.
What are the key properties of 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene?
1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene has a molecular weight of 486.73 g/mol, XLogP of 10.18, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]-4-(1-methoxy-4-methylpent-4-en-2-yl)benzene is sourced from PubChem (CID 142282758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).