8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one

C20H15F3N2O5 — CID 122250951

IUPAC8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(Oc4ncccc4C(F)(F)F)C3)c(=O)oc12
InChIInChI=1S/C20H15F3N2O5/c1-28-15-6-2-4-11-8-13(19(27)30-16(11)15)18(26)25-9-12(10-25)29-17-14(20(21,22)23)5-3-7-24-17/h2-8,12H,9-10H2,1H3
InChIKeyLTVVXWHJXJUDIE-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.12
Rot. Bonds4

About 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one

8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one (PubChem CID 122250951) has the molecular formula C20H15F3N2O5 and a molecular weight of 420.34 g/mol. Its IUPAC name is 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one
PubChem CID122250951
Molecular FormulaC20H15F3N2O5
Molecular Weight420.34 g/mol
Exact Mass420.09
IUPAC Name8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(Oc4ncccc4C(F)(F)F)C3)c(=O)oc12
InChIInChI=1S/C20H15F3N2O5/c1-28-15-6-2-4-11-8-13(19(27)30-16(11)15)18(26)25-9-12(10-25)29-17-14(20(21,22)23)5-3-7-24-17/h2-8,12H,9-10H2,1H3
InChIKeyLTVVXWHJXJUDIE-UHFFFAOYSA-N
XLogP3.12
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one (CID 122250951) is 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one is COc1cccc2cc(C(=O)N3CC(Oc4ncccc4C(F)(F)F)C3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one?
The InChIKey is LTVVXWHJXJUDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5/c1-28-15-6-2-4-11-8-13(19(27)30-16(11)15)18(26)25-9-12(10-25)29-17-14(20(21,22)23)5-3-7-24-17/h2-8,12H,9-10H2,1H3.
What are the key properties of 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one?
8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one has a molecular weight of 420.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 122250951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).