(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one

C23H21Cl2NO4 — CID 41310449

IUPAC(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H21Cl2NO4/c24-18-4-1-15(19(25)14-18)3-6-22(27)26-9-7-16(8-10-26)23(28)17-2-5-20-21(13-17)30-12-11-29-20/h1-6,13-14,16H,7-12H2/b6-3+
InChIKeyYEVYJUJUGMYOQW-ZZXKWVIFSA-N
MW446.33 g/mol
LogP4.90
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 41310449) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID41310449
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H21Cl2NO4/c24-18-4-1-15(19(25)14-18)3-6-22(27)26-9-7-16(8-10-26)23(28)17-2-5-20-21(13-17)30-12-11-29-20/h1-6,13-14,16H,7-12H2/b6-3+
InChIKeyYEVYJUJUGMYOQW-ZZXKWVIFSA-N
XLogP4.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.90
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-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 41311295
(E)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 41310868
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 33367967
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1438189
3-(2,4-dichlorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 4827545
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
4-chloro-N-[(2S)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 25482263
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 25482181
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 25482268

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 41310449) is (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YEVYJUJUGMYOQW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c24-18-4-1-15(19(25)14-18)3-6-22(27)26-9-7-16(8-10-26)23(28)17-2-5-20-21(13-17)30-12-11-29-20/h1-6,13-14,16H,7-12H2/b6-3+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 446.33 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 41310449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).