(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

C18H23NO3 — CID 73389413

IUPAC(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
SMILESCOc1ccc(/C=C(C)/C=C/C(=O)N2CCCC2)c(OC)c1
InChIInChI=1S/C18H23NO3/c1-14(6-9-18(20)19-10-4-5-11-19)12-15-7-8-16(21-2)13-17(15)22-3/h6-9,12-13H,4-5,10-11H2,1-3H3/b9-6+,14-12+
InChIKeyKAZBHKROFOATDA-TZOAMJEDSA-N
MW301.39 g/mol
LogP3.29
Rot. Bonds5

About (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one (PubChem CID 73389413) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
PubChem CID73389413
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
SMILESCOc1ccc(/C=C(C)/C=C/C(=O)N2CCCC2)c(OC)c1
InChIInChI=1S/C18H23NO3/c1-14(6-9-18(20)19-10-4-5-11-19)12-15-7-8-16(21-2)13-17(15)22-3/h6-9,12-13H,4-5,10-11H2,1-3H3/b9-6+,14-12+
InChIKeyKAZBHKROFOATDA-TZOAMJEDSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
4-[(4-methoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
CID 73153095
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
CID 15546354

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one (CID 73389413) is (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one is COc1ccc(/C=C(C)/C=C/C(=O)N2CCCC2)c(OC)c1.
What is the InChIKey of (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is KAZBHKROFOATDA-TZOAMJEDSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14(6-9-18(20)19-10-4-5-11-19)12-15-7-8-16(21-2)13-17(15)22-3/h6-9,12-13H,4-5,10-11H2,1-3H3/b9-6+,14-12+.
What are the key properties of (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?
(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 73389413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).