diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate

C16H17Cl2NO5 — CID 33239901

IUPACdiethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C16H17Cl2NO5/c1-3-23-15(21)14(16(22)24-4-2)19-13(20)8-6-10-5-7-11(17)9-12(10)18/h5-9,14H,3-4H2,1-2H3,(H,19,20)/b8-6+
InChIKeyNFSWTQPJWNNCNK-SOFGYWHQSA-N
MW374.22 g/mol
LogP2.62
Rot. Bonds7

About diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate

diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate (PubChem CID 33239901) has the molecular formula C16H17Cl2NO5 and a molecular weight of 374.22 g/mol. Its IUPAC name is diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
PubChem CID33239901
Molecular FormulaC16H17Cl2NO5
Molecular Weight374.22 g/mol
Exact Mass373.05
IUPAC Namediethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C16H17Cl2NO5/c1-3-23-15(21)14(16(22)24-4-2)19-13(20)8-6-10-5-7-11(17)9-12(10)18/h5-9,14H,3-4H2,1-2H3,(H,19,20)/b8-6+
InChIKeyNFSWTQPJWNNCNK-SOFGYWHQSA-N
XLogP2.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
CID 25474462
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate
CID 175513449
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152083
(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515900
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]pyridine-4-carboxylate
CID 108755506
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
(E)-3-(2,4-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703845

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate (CID 33239901) is diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate is CCOC(=O)C(NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate?
The InChIKey is NFSWTQPJWNNCNK-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H17Cl2NO5/c1-3-23-15(21)14(16(22)24-4-2)19-13(20)8-6-10-5-7-11(17)9-12(10)18/h5-9,14H,3-4H2,1-2H3,(H,19,20)/b8-6+.
What are the key properties of diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate?
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate has a molecular weight of 374.22 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate is sourced from PubChem (CID 33239901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).