2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene

C27H27F3O — CID 139864068

IUPAC2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene
SMILESCC=CCOc1ccc(C(F)=C(F)c2ccc3cc(CCCCC)ccc3c2F)cc1
InChIInChI=1S/C27H27F3O/c1-3-5-7-8-19-9-15-23-21(18-19)12-16-24(26(23)29)27(30)25(28)20-10-13-22(14-11-20)31-17-6-4-2/h4,6,9-16,18H,3,5,7-8,17H2,1-2H3
InChIKeyQDUUKQJPKJPGHD-UHFFFAOYSA-N
MW424.51 g/mol
LogP8.43
Rot. Bonds9

About 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene

2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene (PubChem CID 139864068) has the molecular formula C27H27F3O and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene.

Molecular Properties

Compound Name2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene
PubChem CID139864068
Molecular FormulaC27H27F3O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene
SMILESCC=CCOc1ccc(C(F)=C(F)c2ccc3cc(CCCCC)ccc3c2F)cc1
InChIInChI=1S/C27H27F3O/c1-3-5-7-8-19-9-15-23-21(18-19)12-16-24(26(23)29)27(30)25(28)20-10-13-22(14-11-20)31-17-6-4-2/h4,6,9-16,18H,3,5,7-8,17H2,1-2H3
InChIKeyQDUUKQJPKJPGHD-UHFFFAOYSA-N
XLogP8.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxyphenyl)-1,2-difluoroethenyl]-6-ethyl-1-fluoronaphthalene
CID 139864021
6-but-3-enyl-2-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-1-fluoronaphthalene
CID 139862628
7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene
CID 139863077
2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene
CID 139863205
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139862460
1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene
CID 139790705
2-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-6-pentylnaphthalene
CID 139862213
2-but-2-enoxy-6-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-1-fluoronaphthalene
CID 139862619
2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene
CID 139849672
3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene
CID 139861373
1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640
3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene
CID 139861598

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene?
The IUPAC name of 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene (CID 139864068) is 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene.
What is the SMILES notation for 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene?
The canonical SMILES for 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene is CC=CCOc1ccc(C(F)=C(F)c2ccc3cc(CCCCC)ccc3c2F)cc1.
What is the InChIKey of 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene?
The InChIKey is QDUUKQJPKJPGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O/c1-3-5-7-8-19-9-15-23-21(18-19)12-16-24(26(23)29)27(30)25(28)20-10-13-22(14-11-20)31-17-6-4-2/h4,6,9-16,18H,3,5,7-8,17H2,1-2H3.
What are the key properties of 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene?
2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene has a molecular weight of 424.51 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene is sourced from PubChem (CID 139864068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).