(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one

C20H22N2O2 — CID 134040270

IUPAC(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESCCOc1ccc(C2CCCN2C(=O)/C=C/c2ccncc2)cc1
InChIInChI=1S/C20H22N2O2/c1-2-24-18-8-6-17(7-9-18)19-4-3-15-22(19)20(23)10-5-16-11-13-21-14-12-16/h5-14,19H,2-4,15H2,1H3/b10-5+
InChIKeyZBWMVHUGRZYYLT-BJMVGYQFSA-N
MW322.41 g/mol
LogP3.86
Rot. Bonds5

About (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one

(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 134040270) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
PubChem CID134040270
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESCCOc1ccc(C2CCCN2C(=O)/C=C/c2ccncc2)cc1
InChIInChI=1S/C20H22N2O2/c1-2-24-18-8-6-17(7-9-18)19-4-3-15-22(19)20(23)10-5-16-11-13-21-14-12-16/h5-14,19H,2-4,15H2,1H3/b10-5+
InChIKeyZBWMVHUGRZYYLT-BJMVGYQFSA-N
XLogP3.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810
(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51308000
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 46637659
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
(E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 46637641
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
N-cyclopropyl-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 47127072
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110899355

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (CID 134040270) is (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is CCOc1ccc(C2CCCN2C(=O)/C=C/c2ccncc2)cc1.
What is the InChIKey of (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is ZBWMVHUGRZYYLT-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-24-18-8-6-17(7-9-18)19-4-3-15-22(19)20(23)10-5-16-11-13-21-14-12-16/h5-14,19H,2-4,15H2,1H3/b10-5+.
What are the key properties of (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 322.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 134040270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).