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

C20H21ClN2O3 — CID 117054351

IUPAC4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one
SMILESCc1cc(OC2CCN(C(=O)/C=C/c3ccc(Cl)cc3)C2)cc(=O)n1C
InChIInChI=1S/C20H21ClN2O3/c1-14-11-18(12-20(25)22(14)2)26-17-9-10-23(13-17)19(24)8-5-15-3-6-16(21)7-4-15/h3-8,11-12,17H,9-10,13H2,1-2H3/b8-5+
InChIKeyVYMBOAFHVMLKTF-VMPITWQZSA-N
MW372.85 g/mol
LogP3.04
Rot. Bonds4

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

4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one (PubChem CID 117054351) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one
PubChem CID117054351
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one
SMILESCc1cc(OC2CCN(C(=O)/C=C/c3ccc(Cl)cc3)C2)cc(=O)n1C
InChIInChI=1S/C20H21ClN2O3/c1-14-11-18(12-20(25)22(14)2)26-17-9-10-23(13-17)19(24)8-5-15-3-6-16(21)7-4-15/h3-8,11-12,17H,9-10,13H2,1-2H3/b8-5+
InChIKeyVYMBOAFHVMLKTF-VMPITWQZSA-N
XLogP3.04
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156325
4-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]azetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
CID 117054337
1,6-dimethyl-4-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]oxypyridin-2-one
CID 86265620
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
4-(1-butanoylpiperidin-4-yl)oxy-1,6-dimethylpyridin-2-one
CID 121156306
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
1,6-dimethyl-4-[1-(2-phenoxyacetyl)piperidin-4-yl]oxypyridin-2-one
CID 121156235
methyl 4-[4-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxy]piperidine-1-carbonyl]benzoate
CID 121156265
1,6-dimethyl-4-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]oxypyridin-2-one
CID 121156275
4-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156253
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The IUPAC name of 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one (CID 117054351) is 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The canonical SMILES for 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one is Cc1cc(OC2CCN(C(=O)/C=C/c3ccc(Cl)cc3)C2)cc(=O)n1C.
What is the InChIKey of 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
The InChIKey is VYMBOAFHVMLKTF-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-14-11-18(12-20(25)22(14)2)26-17-9-10-23(13-17)19(24)8-5-15-3-6-16(21)7-4-15/h3-8,11-12,17H,9-10,13H2,1-2H3/b8-5+.
What are the key properties of 4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one?
4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one has a molecular weight of 372.85 g/mol, XLogP of 3.04, 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-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 117054351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).