7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene

C19H13F3O — CID 70228354

IUPAC7-(1-methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene
SMILESCOC(=C)C1=CC2=C(C=CC=C2C3=CC(=C(C=C3F)F)F)C=C1
InChIInChI=1S/C19H13F3O/c1-11(23-2)13-7-6-12-4-3-5-14(15(12)8-13)16-9-18(21)19(22)10-17(16)20/h3-10H,1H2,2H3
InChIKeyXMOGAOCOIFFUOS-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.60
Rot. Bonds3

About 7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene

7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene (PubChem CID 70228354) has the molecular formula C19H13F3O and a molecular weight of 314.30 g/mol. Its IUPAC name is 7-(1-methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene.

Molecular Properties

Compound Name7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene
PubChem CID70228354
Molecular FormulaC19H13F3O
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name7-(1-methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene
SMILESCOC(=C)C1=CC2=C(C=CC=C2C3=CC(=C(C=C3F)F)F)C=C1
InChIInChI=1S/C19H13F3O/c1-11(23-2)13-7-6-12-4-3-5-14(15(12)8-13)16-9-18(21)19(22)10-17(16)20/h3-10H,1H2,2H3
InChIKeyXMOGAOCOIFFUOS-UHFFFAOYSA-N
XLogP5.60
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity427

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene?
The IUPAC name of 7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene (CID 70228354) is 7-(1-methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene.
What is the SMILES notation for 7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene?
The canonical SMILES for 7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene is COC(=C)C1=CC2=C(C=CC=C2C3=CC(=C(C=C3F)F)F)C=C1.
What is the InChIKey of 7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene?
The InChIKey is XMOGAOCOIFFUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O/c1-11(23-2)13-7-6-12-4-3-5-14(15(12)8-13)16-9-18(21)19(22)10-17(16)20/h3-10H,1H2,2H3.
What are the key properties of 7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene?
7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene has a molecular weight of 314.30 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-Methoxyethenyl)-1-(2,4,5-trifluorophenyl)naphthalene is sourced from PubChem (CID 70228354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).