4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one

C19H19ClN2O3 — CID 117054337

IUPAC4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
SMILESCc1cc(OC2CN(C(=O)/C=C/c3ccccc3Cl)C2)cc(=O)n1C
InChIInChI=1S/C19H19ClN2O3/c1-13-9-15(10-19(24)21(13)2)25-16-11-22(12-16)18(23)8-7-14-5-3-4-6-17(14)20/h3-10,16H,11-12H2,1-2H3/b8-7+
InChIKeyRSNAAFCKNMTABH-BQYQJAHWSA-N
MW358.83 g/mol
LogP2.65
Rot. Bonds4

About 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one

4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one (PubChem CID 117054337) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
PubChem CID117054337
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
SMILESCc1cc(OC2CN(C(=O)/C=C/c3ccccc3Cl)C2)cc(=O)n1C
InChIInChI=1S/C19H19ClN2O3/c1-13-9-15(10-19(24)21(13)2)25-16-11-22(12-16)18(23)8-7-14-5-3-4-6-17(14)20/h3-10,16H,11-12H2,1-2H3/b8-7+
InChIKeyRSNAAFCKNMTABH-BQYQJAHWSA-N
XLogP2.65
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The IUPAC name of 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one (CID 117054337) is 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The canonical SMILES for 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one is Cc1cc(OC2CN(C(=O)/C=C/c3ccccc3Cl)C2)cc(=O)n1C.
What is the InChIKey of 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The InChIKey is RSNAAFCKNMTABH-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-13-9-15(10-19(24)21(13)2)25-16-11-22(12-16)18(23)8-7-14-5-3-4-6-17(14)20/h3-10,16H,11-12H2,1-2H3/b8-7+.
What are the key properties of 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one has a molecular weight of 358.83 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 117054337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).