1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

C18H21NO4 — CID 58170794

IUPAC1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESCCOc1c(C)cc(/C=C/C(=O)N2CCC=CC2=O)cc1OC
InChIInChI=1S/C18H21NO4/c1-4-23-18-13(2)11-14(12-15(18)22-3)8-9-17(21)19-10-6-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3/b9-8+
InChIKeyTXMQAGHWNNVUMH-CMDGGOBGSA-N
MW315.37 g/mol
LogP2.73
Rot. Bonds5

About 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 58170794) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID58170794
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESCCOc1c(C)cc(/C=C/C(=O)N2CCC=CC2=O)cc1OC
InChIInChI=1S/C18H21NO4/c1-4-23-18-13(2)11-14(12-15(18)22-3)8-9-17(21)19-10-6-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3/b9-8+
InChIKeyTXMQAGHWNNVUMH-CMDGGOBGSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.73
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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Related Compounds

1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 176713546
tert-butyl N-[2-[2-methoxy-6-methyl-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 58170805
tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate
CID 66613197
tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 168941336
tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 168941360
1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 130376318
3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 162102616
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
1,4-bis[2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-2,5-dimethylbenzene
CID 59189373
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 58170794) is 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one is CCOc1c(C)cc(/C=C/C(=O)N2CCC=CC2=O)cc1OC.
What is the InChIKey of 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is TXMQAGHWNNVUMH-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-23-18-13(2)11-14(12-15(18)22-3)8-9-17(21)19-10-6-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3/b9-8+.
What are the key properties of 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 315.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 58170794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).