(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C21H18ClNO3 — CID 44759564

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC=C(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18ClNO3/c22-18-5-3-16(4-6-18)17-9-11-23(12-10-17)21(24)8-2-15-1-7-19-20(13-15)26-14-25-19/h1-9,13H,10-12,14H2/b8-2+
InChIKeyKUKMGQVCMBGQPF-KRXBUXKQSA-N
MW367.83 g/mol
LogP4.40
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 44759564) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
PubChem CID44759564
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC=C(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18ClNO3/c22-18-5-3-16(4-6-18)17-9-11-23(12-10-17)21(24)8-2-15-1-7-19-20(13-15)26-14-25-19/h1-9,13H,10-12,14H2/b8-2+
InChIKeyKUKMGQVCMBGQPF-KRXBUXKQSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.40
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)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 14970532
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 67306630
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 44759564) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CC=C(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The InChIKey is KUKMGQVCMBGQPF-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H18ClNO3/c22-18-5-3-16(4-6-18)17-9-11-23(12-10-17)21(24)8-2-15-1-7-19-20(13-15)26-14-25-19/h1-9,13H,10-12,14H2/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 367.83 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44759564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).