3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine

C17H15F3N2O2 — CID 102444660

IUPAC3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine
SMILESCCOCc1cnc2c(c(OC)nc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C17H15F3N2O2/c1-3-24-9-10-8-21-15-11-6-4-5-7-12(11)22-16(23-2)13(15)14(10)17(18,19)20/h4-8H,3,9H2,1-2H3
InChIKeyVJZDRPZJSKFRPD-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.35
Rot. Bonds4

About 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine

3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine (PubChem CID 102444660) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine
PubChem CID102444660
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine
SMILESCCOCc1cnc2c(c(OC)nc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C17H15F3N2O2/c1-3-24-9-10-8-21-15-11-6-4-5-7-12(11)22-16(23-2)13(15)14(10)17(18,19)20/h4-8H,3,9H2,1-2H3
InChIKeyVJZDRPZJSKFRPD-UHFFFAOYSA-N
XLogP4.35
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine?
The IUPAC name of 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine (CID 102444660) is 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine.
What is the SMILES notation for 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine?
The canonical SMILES for 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine is CCOCc1cnc2c(c(OC)nc3ccccc32)c1C(F)(F)F.
What is the InChIKey of 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine?
The InChIKey is VJZDRPZJSKFRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-3-24-9-10-8-21-15-11-6-4-5-7-12(11)22-16(23-2)13(15)14(10)17(18,19)20/h4-8H,3,9H2,1-2H3.
What are the key properties of 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine?
3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine has a molecular weight of 336.31 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-5-methoxy-4-(trifluoromethyl)benzo[h][1,6]naphthyridine is sourced from PubChem (CID 102444660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).