2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene

C21H17F3O2 — CID 139863205

IUPAC2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene
SMILESCCOc1ccc2c(F)c(C(F)=C(F)c3ccc(OC)cc3)ccc2c1
InChIInChI=1S/C21H17F3O2/c1-3-26-16-9-11-17-14(12-16)6-10-18(20(17)23)21(24)19(22)13-4-7-15(25-2)8-5-13/h4-12H,3H2,1-2H3
InChIKeyQLZHRFGAQLEDPW-UHFFFAOYSA-N
MW358.36 g/mol
LogP6.15
Rot. Bonds5

About 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene

2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene (PubChem CID 139863205) has the molecular formula C21H17F3O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene
PubChem CID139863205
Molecular FormulaC21H17F3O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Name2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene
SMILESCCOc1ccc2c(F)c(C(F)=C(F)c3ccc(OC)cc3)ccc2c1
InChIInChI=1S/C21H17F3O2/c1-3-26-16-9-11-17-14(12-16)6-10-18(20(17)23)21(24)19(22)13-4-7-15(25-2)8-5-13/h4-12H,3H2,1-2H3
InChIKeyQLZHRFGAQLEDPW-UHFFFAOYSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.36
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene?
The IUPAC name of 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene (CID 139863205) is 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene.
What is the SMILES notation for 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene?
The canonical SMILES for 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene is CCOc1ccc2c(F)c(C(F)=C(F)c3ccc(OC)cc3)ccc2c1.
What is the InChIKey of 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene?
The InChIKey is QLZHRFGAQLEDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O2/c1-3-26-16-9-11-17-14(12-16)6-10-18(20(17)23)21(24)19(22)13-4-7-15(25-2)8-5-13/h4-12H,3H2,1-2H3.
What are the key properties of 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene?
2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene has a molecular weight of 358.36 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene is sourced from PubChem (CID 139863205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).