(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate

C37H28FNO2 — CID 58698542

IUPAC(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate
SMILESC[C@H](Cc1ccc(-c2ccc(C=Cc3ccc(C(=O)Oc4ccc(C#N)cc4)cc3)c(F)c2)cc1)c1ccccc1
InChIInChI=1S/C37H28FNO2/c1-26(30-5-3-2-4-6-30)23-28-10-14-31(15-11-28)34-20-19-32(36(38)24-34)16-7-27-8-17-33(18-9-27)37(40)41-35-21-12-29(25-39)13-22-35/h2-22,24,26H,23H2,1H3/t26-/m1/s1
InChIKeyNNHNQIDRRUFSHL-AREMUKBSSA-N
MW537.63 g/mol
LogP9.10
Rot. Bonds8

About (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate

(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate (PubChem CID 58698542) has the molecular formula C37H28FNO2 and a molecular weight of 537.63 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate
PubChem CID58698542
Molecular FormulaC37H28FNO2
Molecular Weight537.63 g/mol
Exact Mass537.21
IUPAC Name(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate
SMILESC[C@H](Cc1ccc(-c2ccc(C=Cc3ccc(C(=O)Oc4ccc(C#N)cc4)cc3)c(F)c2)cc1)c1ccccc1
InChIInChI=1S/C37H28FNO2/c1-26(30-5-3-2-4-6-30)23-28-10-14-31(15-11-28)34-20-19-32(36(38)24-34)16-7-27-8-17-33(18-9-27)37(40)41-35-21-12-29(25-39)13-22-35/h2-22,24,26H,23H2,1H3/t26-/m1/s1
InChIKeyNNHNQIDRRUFSHL-AREMUKBSSA-N
XLogP9.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 59.10
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

(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801
4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile
CID 58699390
1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene
CID 21052460
[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698141
[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698472
4-[4-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]phenyl]benzonitrile
CID 58698926
2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]-1-[2-[4-(4-propylphenyl)phenyl]ethenyl]benzene
CID 58698086
(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052980
2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethenyl]-4-[4-[(2R)-2-phenylpropyl]phenyl]benzene;2-fluoro-4-(4-fluorophenyl)-1-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzene;2-fluoro-1-[2-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]phenyl]ethenyl]-4-(4-propylphenyl)benzene;2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]-1-[2-[4-(4-propylphenyl)phenyl]ethenyl]benzene;4-[3-fluoro-4-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]benzonitrile;4-[4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]benzonitrile;2-fluoro-1-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]-4-(4-propylphenyl)benzene;2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]-1-[2-[4-(4-propylphenyl)phenyl]ethenyl]benzene
CID 158295751
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698864
(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate
CID 58699106

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate (CID 58698542) is (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate is C[C@H](Cc1ccc(-c2ccc(C=Cc3ccc(C(=O)Oc4ccc(C#N)cc4)cc3)c(F)c2)cc1)c1ccccc1.
What is the InChIKey of (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate?
The InChIKey is NNHNQIDRRUFSHL-AREMUKBSSA-N. The full InChI is InChI=1S/C37H28FNO2/c1-26(30-5-3-2-4-6-30)23-28-10-14-31(15-11-28)34-20-19-32(36(38)24-34)16-7-27-8-17-33(18-9-27)37(40)41-35-21-12-29(25-39)13-22-35/h2-22,24,26H,23H2,1H3/t26-/m1/s1.
What are the key properties of (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate?
(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate has a molecular weight of 537.63 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 58698542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).