(E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide

C18H15Cl2NO3 — CID 56579910

IUPAC(E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1cccc2c1OCCO2
InChIInChI=1S/C18H15Cl2NO3/c19-14-5-1-3-12(17(14)20)7-8-16(22)21-11-13-4-2-6-15-18(13)24-10-9-23-15/h1-8H,9-11H2,(H,21,22)/b8-7+
InChIKeyAAISTMSOOSWBRX-BQYQJAHWSA-N
MW364.23 g/mol
LogP4.09
Rot. Bonds4

About (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide

(E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide (PubChem CID 56579910) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide
PubChem CID56579910
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1cccc2c1OCCO2
InChIInChI=1S/C18H15Cl2NO3/c19-14-5-1-3-12(17(14)20)7-8-16(22)21-11-13-4-2-6-15-18(13)24-10-9-23-15/h1-8H,9-11H2,(H,21,22)/b8-7+
InChIKeyAAISTMSOOSWBRX-BQYQJAHWSA-N
XLogP4.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide
CID 56532422
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
CID 112746556
(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 52702231
(E)-3-(2,3-dichlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 55595605
(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9142549
(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 134114688
(E)-3-(2,3-dichlorophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 78841224
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
CID 120509927
(E)-3-(2,3-dichlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 127031291

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide (CID 56579910) is (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1Cl)NCc1cccc2c1OCCO2.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide?
The InChIKey is AAISTMSOOSWBRX-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c19-14-5-1-3-12(17(14)20)7-8-16(22)21-11-13-4-2-6-15-18(13)24-10-9-23-15/h1-8H,9-11H2,(H,21,22)/b8-7+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide has a molecular weight of 364.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 56579910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).