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

C21H19ClFNO5 — CID 159877431

IUPAC6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESCOc1ccc(COC2CN(C(=O)c3cc4c(cc3F)OCC(=O)C4)C2)c(Cl)c1
InChIInChI=1S/C21H19ClFNO5/c1-27-15-3-2-12(18(22)6-15)10-28-16-8-24(9-16)21(26)17-5-13-4-14(25)11-29-20(13)7-19(17)23/h2-3,5-7,16H,4,8-11H2,1H3
InChIKeyNTBZILNYRMYSOW-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.03
Rot. Bonds5

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

6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (PubChem CID 159877431) has the molecular formula C21H19ClFNO5 and a molecular weight of 419.84 g/mol. Its IUPAC name is 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.

Molecular Properties

Compound Name6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
PubChem CID159877431
Molecular FormulaC21H19ClFNO5
Molecular Weight419.84 g/mol
Exact Mass419.09
IUPAC Name6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
SMILESCOc1ccc(COC2CN(C(=O)c3cc4c(cc3F)OCC(=O)C4)C2)c(Cl)c1
InChIInChI=1S/C21H19ClFNO5/c1-27-15-3-2-12(18(22)6-15)10-28-16-8-24(9-16)21(26)17-5-13-4-14(25)11-29-20(13)7-19(17)23/h2-3,5-7,16H,4,8-11H2,1H3
InChIKeyNTBZILNYRMYSOW-UHFFFAOYSA-N
XLogP3.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The IUPAC name of 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one (CID 159877431) is 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one.
What is the SMILES notation for 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The canonical SMILES for 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is COc1ccc(COC2CN(C(=O)c3cc4c(cc3F)OCC(=O)C4)C2)c(Cl)c1.
What is the InChIKey of 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
The InChIKey is NTBZILNYRMYSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO5/c1-27-15-3-2-12(18(22)6-15)10-28-16-8-24(9-16)21(26)17-5-13-4-14(25)11-29-20(13)7-19(17)23/h2-3,5-7,16H,4,8-11H2,1H3.
What are the key properties of 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one?
6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one has a molecular weight of 419.84 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one is sourced from PubChem (CID 159877431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).