5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

C18H20ClNO5 — CID 175989360

IUPAC5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESCOc1cc(C=C(C)C(=O)N2CCC=C(Cl)C2=O)cc(OC)c1OC
InChIInChI=1S/C18H20ClNO5/c1-11(17(21)20-7-5-6-13(19)18(20)22)8-12-9-14(23-2)16(25-4)15(10-12)24-3/h6,8-10H,5,7H2,1-4H3
InChIKeyWDEMTNBDARYAIM-UHFFFAOYSA-N
MW365.81 g/mol
LogP3.00
Rot. Bonds5

About 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 175989360) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID175989360
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESCOc1cc(C=C(C)C(=O)N2CCC=C(Cl)C2=O)cc(OC)c1OC
InChIInChI=1S/C18H20ClNO5/c1-11(17(21)20-7-5-6-13(19)18(20)22)8-12-9-14(23-2)16(25-4)15(10-12)24-3/h6,8-10H,5,7H2,1-4H3
InChIKeyWDEMTNBDARYAIM-UHFFFAOYSA-N
XLogP3.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one
CID 77469875
(E)-1-(5-chloro-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141352364
1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one
CID 138670121
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
(Z)-N-methyl-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-amine
CID 142155659
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
(E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one
CID 84575849
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile
CID 71536067
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
CID 134518332

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 175989360) is 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one is COc1cc(C=C(C)C(=O)N2CCC=C(Cl)C2=O)cc(OC)c1OC.
What is the InChIKey of 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is WDEMTNBDARYAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5/c1-11(17(21)20-7-5-6-13(19)18(20)22)8-12-9-14(23-2)16(25-4)15(10-12)24-3/h6,8-10H,5,7H2,1-4H3.
What are the key properties of 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 365.81 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 175989360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).