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

C34H34F2 — CID 58698338

IUPAC1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene
SMILESC/C=C/CCc1ccc(-c2ccc(CCc3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)cc2)cc1
InChIInChI=1S/C34H34F2/c1-3-4-6-9-26-14-18-30(19-15-26)31-20-16-27(17-21-31)12-13-28-23-33(35)32(34(36)24-28)22-25(2)29-10-7-5-8-11-29/h3-5,7-8,10-11,14-21,23-25H,6,9,12-13,22H2,1-2H3/b4-3+/t25-/m0/s1
InChIKeyGEXWZWWGCJLCIJ-MQRYDUTKSA-N
MW480.64 g/mol
LogP9.27
Rot. Bonds10

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

1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene (PubChem CID 58698338) has the molecular formula C34H34F2 and a molecular weight of 480.64 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene
PubChem CID58698338
Molecular FormulaC34H34F2
Molecular Weight480.64 g/mol
Exact Mass480.26
IUPAC Name1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene
SMILESC/C=C/CCc1ccc(-c2ccc(CCc3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)cc2)cc1
InChIInChI=1S/C34H34F2/c1-3-4-6-9-26-14-18-30(19-15-26)31-20-16-27(17-21-31)12-13-28-23-33(35)32(34(36)24-28)22-25(2)29-10-7-5-8-11-29/h3-5,7-8,10-11,14-21,23-25H,6,9,12-13,22H2,1-2H3/b4-3+/t25-/m0/s1
InChIKeyGEXWZWWGCJLCIJ-MQRYDUTKSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 59.27
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-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene?
The IUPAC name of 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene (CID 58698338) is 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene is C/C=C/CCc1ccc(-c2ccc(CCc3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene?
The InChIKey is GEXWZWWGCJLCIJ-MQRYDUTKSA-N. The full InChI is InChI=1S/C34H34F2/c1-3-4-6-9-26-14-18-30(19-15-26)31-20-16-27(17-21-31)12-13-28-23-33(35)32(34(36)24-28)22-25(2)29-10-7-5-8-11-29/h3-5,7-8,10-11,14-21,23-25H,6,9,12-13,22H2,1-2H3/b4-3+/t25-/m0/s1.
What are the key properties of 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene?
1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene has a molecular weight of 480.64 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene is sourced from PubChem (CID 58698338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).