2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene

C26H27F3O2 — CID 139862460

IUPAC2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
SMILESC/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(CCCCC)cc3cc2F)cc1
InChIInChI=1S/C26H27F3O2/c1-3-5-7-8-19-9-10-20-18-25(24(27)17-21(20)16-19)31-26(28,29)22-11-13-23(14-12-22)30-15-6-4-2/h4,6,9-14,16-18H,3,5,7-8,15H2,1-2H3/b6-4+
InChIKeyQAAIFKLGGFEXER-GQCTYLIASA-N
MW428.49 g/mol
LogP7.79
Rot. Bonds10

About 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene

2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene (PubChem CID 139862460) has the molecular formula C26H27F3O2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene.

Molecular Properties

Compound Name2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
PubChem CID139862460
Molecular FormulaC26H27F3O2
Molecular Weight428.49 g/mol
Exact Mass428.20
IUPAC Name2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
SMILESC/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(CCCCC)cc3cc2F)cc1
InChIInChI=1S/C26H27F3O2/c1-3-5-7-8-19-9-10-20-18-25(24(27)17-21(20)16-19)31-26(28,29)22-11-13-23(14-12-22)30-15-6-4-2/h4,6,9-14,16-18H,3,5,7-8,15H2,1-2H3/b6-4+
InChIKeyQAAIFKLGGFEXER-GQCTYLIASA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139863155
6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene
CID 139861853
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
CID 139861190
2-[difluoro-(4-methoxyphenyl)methoxy]-3-fluoro-6-propylnaphthalene
CID 139861032
6-[difluoro-(4-pentylphenyl)methoxy]-2-ethyl-3-fluoronaphthalene
CID 139864159
2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
CID 139863204
2-[(4-ethoxyphenyl)-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
CID 139860822
2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene
CID 139864068
1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
CID 70371866

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene?
The IUPAC name of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene (CID 139862460) is 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene.
What is the SMILES notation for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene?
The canonical SMILES for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene is C/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(CCCCC)cc3cc2F)cc1.
What is the InChIKey of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene?
The InChIKey is QAAIFKLGGFEXER-GQCTYLIASA-N. The full InChI is InChI=1S/C26H27F3O2/c1-3-5-7-8-19-9-10-20-18-25(24(27)17-21(20)16-19)31-26(28,29)22-11-13-23(14-12-22)30-15-6-4-2/h4,6,9-14,16-18H,3,5,7-8,15H2,1-2H3/b6-4+.
What are the key properties of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene?
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene has a molecular weight of 428.49 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene is sourced from PubChem (CID 139862460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).