(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one

C16H21NO4 — CID 108754267

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCC(OC)C2)c1
InChIInChI=1S/C16H21NO4/c1-19-13-5-6-15(21-3)12(10-13)4-7-16(18)17-9-8-14(11-17)20-2/h4-7,10,14H,8-9,11H2,1-3H3/b7-4+
InChIKeyXTFOSEKLZHZIMH-QPJJXVBHSA-N
MW291.35 g/mol
LogP1.96
Rot. Bonds5

About (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 108754267) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
PubChem CID108754267
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCC(OC)C2)c1
InChIInChI=1S/C16H21NO4/c1-19-13-5-6-15(21-3)12(10-13)4-7-16(18)17-9-8-14(11-17)20-2/h4-7,10,14H,8-9,11H2,1-3H3/b7-4+
InChIKeyXTFOSEKLZHZIMH-QPJJXVBHSA-N
XLogP1.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.96
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

(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
CID 3726048
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one
CID 55483597
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one (CID 108754267) is (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)N2CCC(OC)C2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is XTFOSEKLZHZIMH-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-13-5-6-15(21-3)12(10-13)4-7-16(18)17-9-8-14(11-17)20-2/h4-7,10,14H,8-9,11H2,1-3H3/b7-4+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 291.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 108754267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).