1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene

C30H21F5 — CID 70896347

IUPAC1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene
SMILESCCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3cc(F)c(F)c(F)c3)c3ccccc23)cc1
InChIInChI=1S/C30H21F5/c1-2-3-6-19-9-11-20(12-10-19)13-14-21-15-16-25(24-8-5-4-7-23(21)24)29(34)28(33)22-17-26(31)30(35)27(32)18-22/h4-5,7-12,15-18H,2-3,6H2,1H3/b29-28+
InChIKeyKMTOEIBDRVMMDX-ZQHSETAFSA-N
MW476.49 g/mol
LogP8.76
Rot. Bonds5

About 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene

1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene (PubChem CID 70896347) has the molecular formula C30H21F5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene
PubChem CID70896347
Molecular FormulaC30H21F5
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene
SMILESCCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3cc(F)c(F)c(F)c3)c3ccccc23)cc1
InChIInChI=1S/C30H21F5/c1-2-3-6-19-9-11-20(12-10-19)13-14-21-15-16-25(24-8-5-4-7-23(21)24)29(34)28(33)22-17-26(31)30(35)27(32)18-22/h4-5,7-12,15-18H,2-3,6H2,1H3/b29-28+
InChIKeyKMTOEIBDRVMMDX-ZQHSETAFSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene
CID 77486558
5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
CID 139817669
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
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene
CID 141091997
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene?
The IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene (CID 70896347) is 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene.
What is the SMILES notation for 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene?
The canonical SMILES for 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene is CCCCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3cc(F)c(F)c(F)c3)c3ccccc23)cc1.
What is the InChIKey of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene?
The InChIKey is KMTOEIBDRVMMDX-ZQHSETAFSA-N. The full InChI is InChI=1S/C30H21F5/c1-2-3-6-19-9-11-20(12-10-19)13-14-21-15-16-25(24-8-5-4-7-23(21)24)29(34)28(33)22-17-26(31)30(35)27(32)18-22/h4-5,7-12,15-18H,2-3,6H2,1H3/b29-28+.
What are the key properties of 1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene?
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene has a molecular weight of 476.49 g/mol, XLogP of 8.76, 5 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-(3,4,5-trifluorophenyl)ethenyl]naphthalene is sourced from PubChem (CID 70896347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).