3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene

C24H19F5O — CID 139862957

IUPAC3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
SMILESC=CCCc1ccc(C(F)=C(F)c2cc3ccc(OCC)c(F)c3c(F)c2F)cc1
InChIInChI=1S/C24H19F5O/c1-3-5-6-14-7-9-15(10-8-14)20(25)21(26)17-13-16-11-12-18(30-4-2)23(28)19(16)24(29)22(17)27/h3,7-13H,1,4-6H2,2H3
InChIKeyRVXHDRGFARXSES-UHFFFAOYSA-N
MW418.41 g/mol
LogP7.54
Rot. Bonds7

About 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene

3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene (PubChem CID 139862957) has the molecular formula C24H19F5O and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene.

Molecular Properties

Compound Name3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
PubChem CID139862957
Molecular FormulaC24H19F5O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
SMILESC=CCCc1ccc(C(F)=C(F)c2cc3ccc(OCC)c(F)c3c(F)c2F)cc1
InChIInChI=1S/C24H19F5O/c1-3-5-6-14-7-9-15(10-8-14)20(25)21(26)17-13-16-11-12-18(30-4-2)23(28)19(16)24(29)22(17)27/h3,7-13H,1,4-6H2,2H3
InChIKeyRVXHDRGFARXSES-UHFFFAOYSA-N
XLogP7.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene
CID 139861981
7-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-3-ethoxy-1,2,8-trifluoronaphthalene
CID 139862507
2-but-2-enoxy-6-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-1-fluoronaphthalene
CID 139862619
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
6-but-3-enyl-2-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-1-fluoronaphthalene
CID 139862628
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one
CID 134190782
2-ethoxy-6-[2-(4-ethylphenyl)-1,2-difluoroethenyl]-1-fluoronaphthalene
CID 139863148
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
6-[2-(4-ethylphenyl)-1,2-difluoroethenyl]-1-fluoro-2-prop-2-enoxynaphthalene
CID 139862919
[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate
CID 154607310
7-but-3-enyl-3-(4-but-3-enylphenyl)-1,2,8-trifluoronaphthalene
CID 139861232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The IUPAC name of 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene (CID 139862957) is 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene.
What is the SMILES notation for 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The canonical SMILES for 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene is C=CCCc1ccc(C(F)=C(F)c2cc3ccc(OCC)c(F)c3c(F)c2F)cc1.
What is the InChIKey of 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The InChIKey is RVXHDRGFARXSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5O/c1-3-5-6-14-7-9-15(10-8-14)20(25)21(26)17-13-16-11-12-18(30-4-2)23(28)19(16)24(29)22(17)27/h3,7-13H,1,4-6H2,2H3.
What are the key properties of 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene has a molecular weight of 418.41 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-7-ethoxy-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 139862957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).