1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene

C34H46F2 — CID 91318136

IUPAC1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
SMILESCC=CCCc1c(F)cc(C2CCC(CCC3CCC(C[C@@H](C)c4ccccc4)CC3)CC2)cc1F
InChIInChI=1S/C34H46F2/c1-3-4-6-11-32-33(35)23-31(24-34(32)36)30-20-18-27(19-21-30)13-12-26-14-16-28(17-15-26)22-25(2)29-9-7-5-8-10-29/h3-5,7-10,23-28,30H,6,11-22H2,1-2H3/t25-,26?,27?,28?,30?/m1/s1
InChIKeyYHONOQGDLGENTG-MJNJOSISSA-N
MW492.74 g/mol
LogP10.53
Rot. Bonds10

About 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene

1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene (PubChem CID 91318136) has the molecular formula C34H46F2 and a molecular weight of 492.74 g/mol. Its IUPAC name is 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
PubChem CID91318136
Molecular FormulaC34H46F2
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
SMILESCC=CCCc1c(F)cc(C2CCC(CCC3CCC(C[C@@H](C)c4ccccc4)CC3)CC2)cc1F
InChIInChI=1S/C34H46F2/c1-3-4-6-11-32-33(35)23-31(24-34(32)36)30-20-18-27(19-21-30)13-12-26-14-16-28(17-15-26)22-25(2)29-9-7-5-8-10-29/h3-5,7-10,23-28,30H,6,11-22H2,1-2H3/t25-,26?,27?,28?,30?/m1/s1
InChIKeyYHONOQGDLGENTG-MJNJOSISSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The IUPAC name of 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene (CID 91318136) is 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The canonical SMILES for 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene is CC=CCCc1c(F)cc(C2CCC(CCC3CCC(C[C@@H](C)c4ccccc4)CC3)CC2)cc1F.
What is the InChIKey of 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene?
The InChIKey is YHONOQGDLGENTG-MJNJOSISSA-N. The full InChI is InChI=1S/C34H46F2/c1-3-4-6-11-32-33(35)23-31(24-34(32)36)30-20-18-27(19-21-30)13-12-26-14-16-28(17-15-26)22-25(2)29-9-7-5-8-10-29/h3-5,7-10,23-28,30H,6,11-22H2,1-2H3/t25-,26?,27?,28?,30?/m1/s1.
What are the key properties of 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene?
1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene has a molecular weight of 492.74 g/mol, XLogP of 10.53, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene is sourced from PubChem (CID 91318136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).