6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one

C25H19Cl2FN2O4 — CID 159720553

IUPAC6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4ccnc(Cl)c4)C3)cc2C1
InChIInChI=1S/C25H19Cl2FN2O4/c26-17-1-2-22(19(8-17)15-3-4-29-24(27)7-15)33-12-14-10-30(11-14)25(32)20-6-16-5-18(31)13-34-23(16)9-21(20)28/h1-4,6-9,14H,5,10-13H2
InChIKeyMZZCGJQVEHLXKH-UHFFFAOYSA-N
MW501.34 g/mol
LogP4.85
Rot. Bonds5

About 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one

6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (PubChem CID 159720553) has the molecular formula C25H19Cl2FN2O4 and a molecular weight of 501.34 g/mol. Its IUPAC name is 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.

Molecular Properties

Compound Name6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
PubChem CID159720553
Molecular FormulaC25H19Cl2FN2O4
Molecular Weight501.34 g/mol
Exact Mass500.07
IUPAC Name6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4ccnc(Cl)c4)C3)cc2C1
InChIInChI=1S/C25H19Cl2FN2O4/c26-17-1-2-22(19(8-17)15-3-4-29-24(27)7-15)33-12-14-10-30(11-14)25(32)20-6-16-5-18(31)13-34-23(16)9-21(20)28/h1-4,6-9,14H,5,10-13H2
InChIKeyMZZCGJQVEHLXKH-UHFFFAOYSA-N
XLogP4.85
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The IUPAC name of 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (CID 159720553) is 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.
What is the SMILES notation for 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The canonical SMILES for 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4ccnc(Cl)c4)C3)cc2C1.
What is the InChIKey of 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The InChIKey is MZZCGJQVEHLXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O4/c26-17-1-2-22(19(8-17)15-3-4-29-24(27)7-15)33-12-14-10-30(11-14)25(32)20-6-16-5-18(31)13-34-23(16)9-21(20)28/h1-4,6-9,14H,5,10-13H2.
What are the key properties of 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one has a molecular weight of 501.34 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is sourced from PubChem (CID 159720553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).