1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene

C31H32F2 — CID 122420807

IUPAC1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
SMILESCCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(CCC)cc3)cc2CC)cc1
InChIInChI=1S/C31H32F2/c1-4-7-9-24-10-12-25(13-11-24)14-17-27-20-21-29(22-26(27)6-3)31(33)30(32)28-18-15-23(8-5-2)16-19-28/h10-13,15-16,18-22H,4-9H2,1-3H3/b31-30+
InChIKeyUFZURXREKJMUNV-NVQSTNCTSA-N
MW442.59 g/mol
LogP8.71
Rot. Bonds8

About 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene

1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene (PubChem CID 122420807) has the molecular formula C31H32F2 and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
PubChem CID122420807
Molecular FormulaC31H32F2
Molecular Weight442.59 g/mol
Exact Mass442.25
IUPAC Name1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
SMILESCCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(CCC)cc3)cc2CC)cc1
InChIInChI=1S/C31H32F2/c1-4-7-9-24-10-12-25(13-11-24)14-17-27-20-21-29(22-26(27)6-3)31(33)30(32)28-18-15-23(8-5-2)16-19-28/h10-13,15-16,18-22H,4-9H2,1-3H3/b31-30+
InChIKeyUFZURXREKJMUNV-NVQSTNCTSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene
CID 77411423
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
2-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-6-pentylnaphthalene
CID 139862213
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
CID 174456256
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene?
The IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene (CID 122420807) is 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene.
What is the SMILES notation for 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene?
The canonical SMILES for 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene is CCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(CCC)cc3)cc2CC)cc1.
What is the InChIKey of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene?
The InChIKey is UFZURXREKJMUNV-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H32F2/c1-4-7-9-24-10-12-25(13-11-24)14-17-27-20-21-29(22-26(27)6-3)31(33)30(32)28-18-15-23(8-5-2)16-19-28/h10-13,15-16,18-22H,4-9H2,1-3H3/b31-30+.
What are the key properties of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene?
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene has a molecular weight of 442.59 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene is sourced from PubChem (CID 122420807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).