4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene

C32H34F2 — CID 122435256

IUPAC4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
SMILESCCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(CCCC)cc3)cc2CC)cc1
InChIInChI=1S/C32H34F2/c1-4-7-9-24-11-13-26(14-12-24)15-18-28-21-22-30(23-27(28)6-3)32(34)31(33)29-19-16-25(17-20-29)10-8-5-2/h11-14,16-17,19-23H,4-10H2,1-3H3/b32-31+
InChIKeyJGOVQSWKSYCHGC-QNEJGDQOSA-N
MW456.62 g/mol
LogP9.10
Rot. Bonds9

About 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene

4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene (PubChem CID 122435256) has the molecular formula C32H34F2 and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene.

Molecular Properties

Compound Name4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
PubChem CID122435256
Molecular FormulaC32H34F2
Molecular Weight456.62 g/mol
Exact Mass456.26
IUPAC Name4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
SMILESCCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(CCCC)cc3)cc2CC)cc1
InChIInChI=1S/C32H34F2/c1-4-7-9-24-11-13-26(14-12-24)15-18-28-21-22-30(23-27(28)6-3)32(34)31(33)29-19-16-25(17-20-29)10-8-5-2/h11-14,16-17,19-23H,4-10H2,1-3H3/b32-31+
InChIKeyJGOVQSWKSYCHGC-QNEJGDQOSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 59.10
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

1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
CID 122420807
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
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
CID 174456256
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene
CID 70896347
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine
CID 19765720

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene?
The IUPAC name of 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene (CID 122435256) is 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene.
What is the SMILES notation for 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene?
The canonical SMILES for 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene is CCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3ccc(CCCC)cc3)cc2CC)cc1.
What is the InChIKey of 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene?
The InChIKey is JGOVQSWKSYCHGC-QNEJGDQOSA-N. The full InChI is InChI=1S/C32H34F2/c1-4-7-9-24-11-13-26(14-12-24)15-18-28-21-22-30(23-27(28)6-3)32(34)31(33)29-19-16-25(17-20-29)10-8-5-2/h11-14,16-17,19-23H,4-10H2,1-3H3/b32-31+.
What are the key properties of 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene?
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene has a molecular weight of 456.62 g/mol, XLogP of 9.10, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene is sourced from PubChem (CID 122435256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).