(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate

C31H24FNO2 — CID 58698801

IUPAC(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
SMILESC[C@@H](Cc1ccc(C=Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H24FNO2/c1-22(26-5-3-2-4-6-26)19-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)31(34)35-29-18-17-28(21-33)30(32)20-29/h2-18,20,22H,19H2,1H3/t22-/m0/s1
InChIKeyYJPOHVQNORDYPM-QFIPXVFZSA-N
MW461.54 g/mol
LogP7.43
Rot. Bonds7

About (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate

(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate (PubChem CID 58698801) has the molecular formula C31H24FNO2 and a molecular weight of 461.54 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
PubChem CID58698801
Molecular FormulaC31H24FNO2
Molecular Weight461.54 g/mol
Exact Mass461.18
IUPAC Name(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
SMILESC[C@@H](Cc1ccc(C=Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H24FNO2/c1-22(26-5-3-2-4-6-26)19-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)31(34)35-29-18-17-28(21-33)30(32)20-29/h2-18,20,22H,19H2,1H3/t22-/m0/s1
InChIKeyYJPOHVQNORDYPM-QFIPXVFZSA-N
XLogP7.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzonitrile
CID 58698573
(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate
CID 58698542
(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052980
[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
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052896
2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile
CID 58699248
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
CID 139813233
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698864
4-[4-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]phenyl]benzonitrile
CID 58698926

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate (CID 58698801) is (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate is C[C@@H](Cc1ccc(C=Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)cc1)c1ccccc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate?
The InChIKey is YJPOHVQNORDYPM-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H24FNO2/c1-22(26-5-3-2-4-6-26)19-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)31(34)35-29-18-17-28(21-33)30(32)20-29/h2-18,20,22H,19H2,1H3/t22-/m0/s1.
What are the key properties of (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate?
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate has a molecular weight of 461.54 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 58698801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).