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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Related Compounds

6-[3-[(2,4-dichlorophenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 159621255
2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile
CID 147938992
6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 159341680
7-fluoro-6-[3-(phenylmethoxymethyl)azetidine-1-carbonyl]-4H-chromen-3-one
CID 158467768
6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 146818564
4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile
CID 147859417
6-[3-[[4-chloro-2-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 152856609
7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 159963140
7-fluoro-6-[3-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 149273395
7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 158478256
[3-[(4-chlorophenyl)methoxy]azetidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 53008498
7-fluoro-6-[3-[(2-methyl-4-pyridin-2-yl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 148525274

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).