3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene

C29H32F2 — CID 59592220

IUPAC3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene
SMILESCCCCCc1ccc(-c2cc(C)c(/C=C/c3ccc(CCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C29H32F2/c1-4-6-7-9-23-14-17-25(18-15-23)27-20-21(3)26(28(30)29(27)31)19-16-24-12-10-22(8-5-2)11-13-24/h10-20H,4-9H2,1-3H3/b19-16+
InChIKeyUOODEWYLADFUDO-KNTRCKAVSA-N
MW418.57 g/mol
LogP8.80
Rot. Bonds9

About 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene

3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene (PubChem CID 59592220) has the molecular formula C29H32F2 and a molecular weight of 418.57 g/mol. Its IUPAC name is 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene
PubChem CID59592220
Molecular FormulaC29H32F2
Molecular Weight418.57 g/mol
Exact Mass418.25
IUPAC Name3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene
SMILESCCCCCc1ccc(-c2cc(C)c(/C=C/c3ccc(CCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C29H32F2/c1-4-6-7-9-23-14-17-25(18-15-23)27-20-21(3)26(28(30)29(27)31)19-16-24-12-10-22(8-5-2)11-13-24/h10-20H,4-9H2,1-3H3/b19-16+
InChIKeyUOODEWYLADFUDO-KNTRCKAVSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2-[2-[4-(4-butylphenyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene
CID 118528142
1,3,4-trifluoro-2-methyl-5-(4-propylphenyl)benzene
CID 54541075
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene
CID 134465070
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
1-(4-butylphenyl)-2,5-difluoro-4-(4-propylphenyl)benzene
CID 71422219
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
5-butan-2-yl-2-[2-[4-(4-butylphenyl)phenyl]ethenyl]-1,3-dimethylbenzene
CID 54225098

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene?
The IUPAC name of 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene (CID 59592220) is 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene.
What is the SMILES notation for 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene?
The canonical SMILES for 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene is CCCCCc1ccc(-c2cc(C)c(/C=C/c3ccc(CCC)cc3)c(F)c2F)cc1.
What is the InChIKey of 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene?
The InChIKey is UOODEWYLADFUDO-KNTRCKAVSA-N. The full InChI is InChI=1S/C29H32F2/c1-4-6-7-9-23-14-17-25(18-15-23)27-20-21(3)26(28(30)29(27)31)19-16-24-12-10-22(8-5-2)11-13-24/h10-20H,4-9H2,1-3H3/b19-16+.
What are the key properties of 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene?
3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene has a molecular weight of 418.57 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-1-methyl-5-(4-pentylphenyl)-2-[(E)-2-(4-propylphenyl)ethenyl]benzene is sourced from PubChem (CID 59592220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).