[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate

C33H30F2O2 — CID 21052896

IUPAC[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate
SMILESC/C=C/CCc1c(F)cc(OC(=O)c2ccc(-c3ccc(CC(C)c4ccccc4)cc3)cc2)cc1F
InChIInChI=1S/C33H30F2O2/c1-3-4-6-11-30-31(34)21-29(22-32(30)35)37-33(36)28-18-16-27(17-19-28)26-14-12-24(13-15-26)20-23(2)25-9-7-5-8-10-25/h3-5,7-10,12-19,21-23H,6,11,20H2,1-2H3/b4-3+
InChIKeyIQTUAZFRYVGRHF-ONEGZZNKSA-N
MW496.60 g/mol
LogP8.71
Rot. Bonds9

About [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate

[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate (PubChem CID 21052896) has the molecular formula C33H30F2O2 and a molecular weight of 496.60 g/mol. Its IUPAC name is [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate
PubChem CID21052896
Molecular FormulaC33H30F2O2
Molecular Weight496.60 g/mol
Exact Mass496.22
IUPAC Name[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate
SMILESC/C=C/CCc1c(F)cc(OC(=O)c2ccc(-c3ccc(CC(C)c4ccccc4)cc3)cc2)cc1F
InChIInChI=1S/C33H30F2O2/c1-3-4-6-11-30-31(34)21-29(22-32(30)35)37-33(36)28-18-16-27(17-19-28)26-14-12-24(13-15-26)20-23(2)25-9-7-5-8-10-25/h3-5,7-10,12-19,21-23H,6,11,20H2,1-2H3/b4-3+
InChIKeyIQTUAZFRYVGRHF-ONEGZZNKSA-N
XLogP8.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-pent-3-enyl]phenyl] 4-[3,5-difluoro-4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58699227
1,3-difluoro-2-pent-3-enyl-5-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]benzene
CID 91167302
(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052980
(4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate
CID 157143259
[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698472
[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698141
1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698338
1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698730
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698598
(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate
CID 58699106
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698864
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate?
The IUPAC name of [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate (CID 21052896) is [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate.
What is the SMILES notation for [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate?
The canonical SMILES for [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate is C/C=C/CCc1c(F)cc(OC(=O)c2ccc(-c3ccc(CC(C)c4ccccc4)cc3)cc2)cc1F.
What is the InChIKey of [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate?
The InChIKey is IQTUAZFRYVGRHF-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H30F2O2/c1-3-4-6-11-30-31(34)21-29(22-32(30)35)37-33(36)28-18-16-27(17-19-28)26-14-12-24(13-15-26)20-23(2)25-9-7-5-8-10-25/h3-5,7-10,12-19,21-23H,6,11,20H2,1-2H3/b4-3+.
What are the key properties of [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate?
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate has a molecular weight of 496.60 g/mol, XLogP of 8.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate is sourced from PubChem (CID 21052896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).