2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile

C21H16ClFN2O4 — CID 147938992

IUPAC2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)C4)C2)cc1Cl
InChIInChI=1S/C21H16ClFN2O4/c22-18-5-16(2-1-13(18)7-24)28-10-12-8-25(9-12)21(27)17-4-14-3-15(26)11-29-20(14)6-19(17)23/h1-2,4-6,12H,3,8-11H2
InChIKeyILJAGKDSRLCOMZ-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile

2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile (PubChem CID 147938992) has the molecular formula C21H16ClFN2O4 and a molecular weight of 414.82 g/mol. Its IUPAC name is 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile
PubChem CID147938992
Molecular FormulaC21H16ClFN2O4
Molecular Weight414.82 g/mol
Exact Mass414.08
IUPAC Name2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)C4)C2)cc1Cl
InChIInChI=1S/C21H16ClFN2O4/c22-18-5-16(2-1-13(18)7-24)28-10-12-8-25(9-12)21(27)17-4-14-3-15(26)11-29-20(14)6-19(17)23/h1-2,4-6,12H,3,8-11H2
InChIKeyILJAGKDSRLCOMZ-UHFFFAOYSA-N
XLogP3.01
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile (CID 147938992) is 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile is N#Cc1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)C4)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile?
The InChIKey is ILJAGKDSRLCOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O4/c22-18-5-16(2-1-13(18)7-24)28-10-12-8-25(9-12)21(27)17-4-14-3-15(26)11-29-20(14)6-19(17)23/h1-2,4-6,12H,3,8-11H2.
What are the key properties of 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile?
2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile has a molecular weight of 414.82 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 147938992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).