6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one

C22H20ClF2NO5 — CID 159341680

IUPAC6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESCOCC(Oc1ccc(Cl)cc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1
InChIInChI=1S/C22H20ClF2NO5/c1-29-11-21(31-19-3-2-14(23)6-18(19)25)13-8-26(9-13)22(28)16-5-12-4-15(27)10-30-20(12)7-17(16)24/h2-3,5-7,13,21H,4,8-11H2,1H3
InChIKeyLGFISVBBQNXUAK-UHFFFAOYSA-N
MW451.85 g/mol
LogP3.29
Rot. Bonds6

About 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one

6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (PubChem CID 159341680) has the molecular formula C22H20ClF2NO5 and a molecular weight of 451.85 g/mol. Its IUPAC name is 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.

Molecular Properties

Compound Name6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
PubChem CID159341680
Molecular FormulaC22H20ClF2NO5
Molecular Weight451.85 g/mol
Exact Mass451.10
IUPAC Name6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESCOCC(Oc1ccc(Cl)cc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1
InChIInChI=1S/C22H20ClF2NO5/c1-29-11-21(31-19-3-2-14(23)6-18(19)25)13-8-26(9-13)22(28)16-5-12-4-15(27)10-30-20(12)7-17(16)24/h2-3,5-7,13,21H,4,8-11H2,1H3
InChIKeyLGFISVBBQNXUAK-UHFFFAOYSA-N
XLogP3.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The IUPAC name of 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (CID 159341680) is 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.
What is the SMILES notation for 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The canonical SMILES for 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is COCC(Oc1ccc(Cl)cc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1.
What is the InChIKey of 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The InChIKey is LGFISVBBQNXUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2NO5/c1-29-11-21(31-19-3-2-14(23)6-18(19)25)13-8-26(9-13)22(28)16-5-12-4-15(27)10-30-20(12)7-17(16)24/h2-3,5-7,13,21H,4,8-11H2,1H3.
What are the key properties of 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one has a molecular weight of 451.85 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is sourced from PubChem (CID 159341680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).