2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene

C27H20F2 — CID 139858376

IUPAC2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)cc1
InChIInChI=1S/C27H20F2/c1-19-2-4-20(5-3-19)6-7-21-8-10-22(11-9-21)12-13-23-14-15-24-17-26(28)27(29)18-25(24)16-23/h2-5,8-11,14-18H,6-7H2,1H3
InChIKeyQRDVQKWXNJNQRP-UHFFFAOYSA-N
MW382.45 g/mol
LogP6.61
Rot. Bonds3

About 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene

2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139858376) has the molecular formula C27H20F2 and a molecular weight of 382.45 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
PubChem CID139858376
Molecular FormulaC27H20F2
Molecular Weight382.45 g/mol
Exact Mass382.15
IUPAC Name2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)cc1
InChIInChI=1S/C27H20F2/c1-19-2-4-20(5-3-19)6-7-21-8-10-22(11-9-21)12-13-23-14-15-24-17-26(28)27(29)18-25(24)16-23/h2-5,8-11,14-18H,6-7H2,1H3
InChIKeyQRDVQKWXNJNQRP-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 56.61
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

2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856656
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858828
2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857443
6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859380
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
6-[2-[2,6-difluoro-4-[2-[4-(3-methoxypropyl)phenyl]ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857638
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876364
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857546

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene (CID 139858376) is 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene is Cc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)cc1.
What is the InChIKey of 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is QRDVQKWXNJNQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2/c1-19-2-4-20(5-3-19)6-7-21-8-10-22(11-9-21)12-13-23-14-15-24-17-26(28)27(29)18-25(24)16-23/h2-5,8-11,14-18H,6-7H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene?
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 382.45 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).