diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate

C16H18BrNO5 — CID 25474462

IUPACdiethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)/C=C/c1ccccc1Br)C(=O)OCC
InChIInChI=1S/C16H18BrNO5/c1-3-22-15(20)14(16(21)23-4-2)18-13(19)10-9-11-7-5-6-8-12(11)17/h5-10,14H,3-4H2,1-2H3,(H,18,19)/b10-9+
InChIKeyVKJDGFBGZOGXKQ-MDZDMXLPSA-N
MW384.23 g/mol
LogP2.07
Rot. Bonds7

About diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate

diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate (PubChem CID 25474462) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
PubChem CID25474462
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Namediethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)/C=C/c1ccccc1Br)C(=O)OCC
InChIInChI=1S/C16H18BrNO5/c1-3-22-15(20)14(16(21)23-4-2)18-13(19)10-9-11-7-5-6-8-12(11)17/h5-10,14H,3-4H2,1-2H3,(H,18,19)/b10-9+
InChIKeyVKJDGFBGZOGXKQ-MDZDMXLPSA-N
XLogP2.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.07
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'}

Analyze diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate
CID 55645248
ethyl 2-[3-(2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76898175
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
3-(2-bromophenyl)-N-(2-hydroxy-1-phenylethyl)prop-2-enamide
CID 76988022
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate
CID 41190946
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid
CID 81085473
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate (CID 25474462) is diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate is CCOC(=O)C(NC(=O)/C=C/c1ccccc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate?
The InChIKey is VKJDGFBGZOGXKQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-3-22-15(20)14(16(21)23-4-2)18-13(19)10-9-11-7-5-6-8-12(11)17/h5-10,14H,3-4H2,1-2H3,(H,18,19)/b10-9+.
What are the key properties of diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate?
diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate has a molecular weight of 384.23 g/mol, XLogP of 2.07, 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-bromophenyl)prop-2-enoyl]amino]propanedioate is sourced from PubChem (CID 25474462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).