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

C32H34F4 — CID 58698391

IUPAC2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene
SMILESC/C=C/CCc1c(F)cc(-c2c(F)cc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C32H34F4/c1-3-4-6-11-27-28(33)19-26(20-29(27)34)32-30(35)17-25(18-31(32)36)24-14-12-22(13-15-24)16-21(2)23-9-7-5-8-10-23/h3-5,7-10,17-22,24H,6,11-16H2,1-2H3/b4-3+/t21-,22?,24?/m1/s1
InChIKeyLUPBFCJBPRPTRO-XODOQUGCSA-N
MW494.62 g/mol
LogP9.89
Rot. Bonds8

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

2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene (PubChem CID 58698391) has the molecular formula C32H34F4 and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene
PubChem CID58698391
Molecular FormulaC32H34F4
Molecular Weight494.62 g/mol
Exact Mass494.26
IUPAC Name2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene
SMILESC/C=C/CCc1c(F)cc(-c2c(F)cc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C32H34F4/c1-3-4-6-11-27-28(33)19-26(20-29(27)34)32-30(35)17-25(18-31(32)36)24-14-12-22(13-15-24)16-21(2)23-9-7-5-8-10-23/h3-5,7-10,17-22,24H,6,11-16H2,1-2H3/b4-3+/t21-,22?,24?/m1/s1
InChIKeyLUPBFCJBPRPTRO-XODOQUGCSA-N
XLogP9.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 59.89
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 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene?
The IUPAC name of 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene (CID 58698391) is 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene.
What is the SMILES notation for 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene?
The canonical SMILES for 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene is C/C=C/CCc1c(F)cc(-c2c(F)cc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2F)cc1F.
What is the InChIKey of 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene?
The InChIKey is LUPBFCJBPRPTRO-XODOQUGCSA-N. The full InChI is InChI=1S/C32H34F4/c1-3-4-6-11-27-28(33)19-26(20-29(27)34)32-30(35)17-25(18-31(32)36)24-14-12-22(13-15-24)16-21(2)23-9-7-5-8-10-23/h3-5,7-10,17-22,24H,6,11-16H2,1-2H3/b4-3+/t21-,22?,24?/m1/s1.
What are the key properties of 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene?
2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene has a molecular weight of 494.62 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene is sourced from PubChem (CID 58698391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).