1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one

C15H17NO4 — CID 765144

IUPAC1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
SMILESCOc1ccc(C=CC(=O)N2CCCC2=O)cc1OC
InChIInChI=1S/C15H17NO4/c1-19-12-7-5-11(10-13(12)20-2)6-8-15(18)16-9-3-4-14(16)17/h5-8,10H,3-4,9H2,1-2H3
InChIKeyLLZAQYHTTAAFEJ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.87
Rot. Bonds4

About 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one

1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one (PubChem CID 765144) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
PubChem CID765144
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
SMILESCOc1ccc(C=CC(=O)N2CCCC2=O)cc1OC
InChIInChI=1S/C15H17NO4/c1-19-12-7-5-11(10-13(12)20-2)6-8-15(18)16-9-3-4-14(16)17/h5-8,10H,3-4,9H2,1-2H3
InChIKeyLLZAQYHTTAAFEJ-UHFFFAOYSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.87
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

2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
CID 175257650
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 171324550
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753356
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
CID 171134729
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one (CID 765144) is 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one is COc1ccc(C=CC(=O)N2CCCC2=O)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one?
The InChIKey is LLZAQYHTTAAFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-12-7-5-11(10-13(12)20-2)6-8-15(18)16-9-3-4-14(16)17/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one?
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one has a molecular weight of 275.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one is sourced from PubChem (CID 765144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).