2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene

C26H17F3O — CID 139858391

IUPAC2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
SMILESCOCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C26H17F3O/c1-30-16-18-4-6-19(7-5-18)21-11-10-20(24(27)13-21)8-2-17-3-9-22-14-25(28)26(29)15-23(22)12-17/h3-7,9-15H,16H2,1H3
InChIKeyBLOYCCYRBPWYMD-UHFFFAOYSA-N
MW402.42 g/mol
LogP6.47
Rot. Bonds3

About 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene

2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene (PubChem CID 139858391) has the molecular formula C26H17F3O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
PubChem CID139858391
Molecular FormulaC26H17F3O
Molecular Weight402.42 g/mol
Exact Mass402.12
IUPAC Name2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
SMILESCOCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C26H17F3O/c1-30-16-18-4-6-19(7-5-18)21-11-10-20(24(27)13-21)8-2-17-3-9-22-14-25(28)26(29)15-23(22)12-17/h3-7,9-15H,16H2,1H3
InChIKeyBLOYCCYRBPWYMD-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176
2,3-difluoro-6-[2-[2-fluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858699
6-[2-[4-(4-ethyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139846670
6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859456
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858832
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(methoxymethyl)pyridine
CID 139859351
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857443
6-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2,3-difluoronaphthalene
CID 139854060

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene (CID 139858391) is 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene is COCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1.
What is the InChIKey of 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene?
The InChIKey is BLOYCCYRBPWYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3O/c1-30-16-18-4-6-19(7-5-18)21-11-10-20(24(27)13-21)8-2-17-3-9-22-14-25(28)26(29)15-23(22)12-17/h3-7,9-15H,16H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene?
2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene has a molecular weight of 402.42 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).