methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate

C19H14F3N3O3 — CID 20753096

IUPACmethyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate
SMILES[C-]#[N+]COc1cc2c(C(=O)OC)cc(-c3cncn3C)cc2cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O3/c1-23-10-28-17-7-13-11(6-15(17)19(20,21)22)4-12(5-14(13)18(26)27-3)16-8-24-9-25(16)2/h4-9H,10H2,2-3H3
InChIKeyPBIFWXLAEVJCET-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.30
Rot. Bonds4

About methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate

methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate (PubChem CID 20753096) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate
PubChem CID20753096
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Namemethyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate
SMILES[C-]#[N+]COc1cc2c(C(=O)OC)cc(-c3cncn3C)cc2cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O3/c1-23-10-28-17-7-13-11(6-15(17)19(20,21)22)4-12(5-14(13)18(26)27-3)16-8-24-9-25(16)2/h4-9H,10H2,2-3H3
InChIKeyPBIFWXLAEVJCET-UHFFFAOYSA-N
XLogP4.30
TPSA57.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate?
The IUPAC name of methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate (CID 20753096) is methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate?
The canonical SMILES for methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate is [C-]#[N+]COc1cc2c(C(=O)OC)cc(-c3cncn3C)cc2cc1C(F)(F)F.
What is the InChIKey of methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate?
The InChIKey is PBIFWXLAEVJCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c1-23-10-28-17-7-13-11(6-15(17)19(20,21)22)4-12(5-14(13)18(26)27-3)16-8-24-9-25(16)2/h4-9H,10H2,2-3H3.
What are the key properties of methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate?
methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate has a molecular weight of 389.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalene-1-carboxylate is sourced from PubChem (CID 20753096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).