1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene

C28H22F2 — CID 86748682

IUPAC1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#C/C(F)=C(\F)c2ccc(C#Cc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H22F2/c1-3-4-22-9-11-24(12-10-22)17-20-27(29)28(30)26-18-15-25(16-19-26)14-13-23-7-5-21(2)6-8-23/h5-12,15-16,18-19H,3-4H2,1-2H3/b28-27+
InChIKeyPMCVTARBCAQRGS-BYYHNAKLSA-N
MW396.48 g/mol
LogP7.01
Rot. Bonds3

About 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene

1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 86748682) has the molecular formula C28H22F2 and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID86748682
Molecular FormulaC28H22F2
Molecular Weight396.48 g/mol
Exact Mass396.17
IUPAC Name1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#C/C(F)=C(\F)c2ccc(C#Cc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H22F2/c1-3-4-22-9-11-24(12-10-22)17-20-27(29)28(30)26-18-15-25(16-19-26)14-13-23-7-5-21(2)6-8-23/h5-12,15-16,18-19H,3-4H2,1-2H3/b28-27+
InChIKeyPMCVTARBCAQRGS-BYYHNAKLSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
CID 139618170
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-methyl-4-propylbenzene;molecular fluorine
CID 167533310
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 54055732
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
CID 122420807
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
1-methyl-4-propylbenzene;trifluoroalumane
CID 174704537
1-fluoro-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 71345991

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene (CID 86748682) is 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene is CCCc1ccc(C#C/C(F)=C(\F)c2ccc(C#Cc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is PMCVTARBCAQRGS-BYYHNAKLSA-N. The full InChI is InChI=1S/C28H22F2/c1-3-4-22-9-11-24(12-10-22)17-20-27(29)28(30)26-18-15-25(16-19-26)14-13-23-7-5-21(2)6-8-23/h5-12,15-16,18-19H,3-4H2,1-2H3/b28-27+.
What are the key properties of 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 396.48 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 86748682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).