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

C29H28F2 — CID 161041232

IUPAC1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
SMILESCCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(C)cc3)cc2CC)cc1
InChIInChI=1S/C29H28F2/c1-4-6-7-22-10-12-23(13-11-22)14-17-25-18-19-27(20-24(25)5-2)29(31)28(30)26-15-8-21(3)9-16-26/h8-13,15-16,18-20H,4-7H2,1-3H3/b29-28+
InChIKeyUAXHMEPMDFJBFE-ZQHSETAFSA-N
MW414.54 g/mol
LogP8.06
Rot. Bonds6

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

1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene (PubChem CID 161041232) has the molecular formula C29H28F2 and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
PubChem CID161041232
Molecular FormulaC29H28F2
Molecular Weight414.54 g/mol
Exact Mass414.22
IUPAC Name1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
SMILESCCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(C)cc3)cc2CC)cc1
InChIInChI=1S/C29H28F2/c1-4-6-7-22-10-12-23(13-11-22)14-17-25-18-19-27(20-24(25)5-2)29(31)28(30)26-15-8-21(3)9-16-26/h8-13,15-16,18-20H,4-7H2,1-3H3/b29-28+
InChIKeyUAXHMEPMDFJBFE-ZQHSETAFSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 58.06
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-propylphenyl)ethenyl]-2-ethylbenzene
CID 122420807
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-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1-(4-butylphenyl)-4-[4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]phenyl]-2-ethylbenzene
CID 67950330
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 86748682
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
CID 145059476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene?
The IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene (CID 161041232) is 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene.
What is the SMILES notation for 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene?
The canonical SMILES for 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene is CCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(C)cc3)cc2CC)cc1.
What is the InChIKey of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene?
The InChIKey is UAXHMEPMDFJBFE-ZQHSETAFSA-N. The full InChI is InChI=1S/C29H28F2/c1-4-6-7-22-10-12-23(13-11-22)14-17-25-18-19-27(20-24(25)5-2)29(31)28(30)26-15-8-21(3)9-16-26/h8-13,15-16,18-20H,4-7H2,1-3H3/b29-28+.
What are the key properties of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene?
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene has a molecular weight of 414.54 g/mol, XLogP of 8.06, 6 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-methylphenyl)ethenyl]-2-ethylbenzene is sourced from PubChem (CID 161041232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).