1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene

C31H29FO — CID 21052460

IUPAC1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene
SMILESCCOc1ccc(/C=C/c2ccc(-c3ccc(CC(C)c4ccccc4)cc3)cc2F)cc1
InChIInChI=1S/C31H29FO/c1-3-33-30-19-12-24(13-20-30)9-16-28-17-18-29(22-31(28)32)27-14-10-25(11-15-27)21-23(2)26-7-5-4-6-8-26/h4-20,22-23H,3,21H2,1-2H3/b16-9+
InChIKeyYMYVPQDUAKOLIO-CXUHLZMHSA-N
MW436.57 g/mol
LogP8.41
Rot. Bonds8

About 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene

1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene (PubChem CID 21052460) has the molecular formula C31H29FO and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene.

Molecular Properties

Compound Name1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene
PubChem CID21052460
Molecular FormulaC31H29FO
Molecular Weight436.57 g/mol
Exact Mass436.22
IUPAC Name1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene
SMILESCCOc1ccc(/C=C/c2ccc(-c3ccc(CC(C)c4ccccc4)cc3)cc2F)cc1
InChIInChI=1S/C31H29FO/c1-3-33-30-19-12-24(13-20-30)9-16-28-17-18-29(22-31(28)32)27-14-10-25(11-15-27)21-23(2)26-7-5-4-6-8-26/h4-20,22-23H,3,21H2,1-2H3/b16-9+
InChIKeyYMYVPQDUAKOLIO-CXUHLZMHSA-N
XLogP8.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]-1-[2-[4-(4-propylphenyl)phenyl]ethenyl]benzene
CID 58698086
2-fluoro-1-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 58698355
1-ethoxy-4-[2-[4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]ethenyl]benzene
CID 58699069
1-[2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[(2R)-2-fluoro-2-phenylethyl]benzene
CID 58698898
(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate
CID 58698542
2-fluoro-1-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]-4-propylbenzene
CID 58698548
2-ethoxy-1,3-difluoro-5-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698774
4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile
CID 58699390
2-fluoro-1-[2-(4-fluorophenyl)ethenyl]-4-[(2R)-2-phenylpropyl]benzene
CID 58698775
2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]-1-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 58698876
2-fluoro-1-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 21052760
2,4-difluoro-1-[2-[4-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethyl]phenyl]ethenyl]benzene
CID 58698840

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene?
The IUPAC name of 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene (CID 21052460) is 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene.
What is the SMILES notation for 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene?
The canonical SMILES for 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene is CCOc1ccc(/C=C/c2ccc(-c3ccc(CC(C)c4ccccc4)cc3)cc2F)cc1.
What is the InChIKey of 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene?
The InChIKey is YMYVPQDUAKOLIO-CXUHLZMHSA-N. The full InChI is InChI=1S/C31H29FO/c1-3-33-30-19-12-24(13-20-30)9-16-28-17-18-29(22-31(28)32)27-14-10-25(11-15-27)21-23(2)26-7-5-4-6-8-26/h4-20,22-23H,3,21H2,1-2H3/b16-9+.
What are the key properties of 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene?
1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene has a molecular weight of 436.57 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[4-(2-phenylpropyl)phenyl]benzene is sourced from PubChem (CID 21052460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).