ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate

C13H13Cl2NO3 — CID 46762442

IUPACethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-2-19-13(18)6-5-12(17)16-8-9-3-4-10(14)7-11(9)15/h3-7H,2,8H2,1H3,(H,16,17)/b6-5+
InChIKeyNPMMVAGJGWXGRJ-AATRIKPKSA-N
MW302.16 g/mol
LogP2.73
Rot. Bonds5

About ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate

ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate (PubChem CID 46762442) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
PubChem CID46762442
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Nameethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-2-19-13(18)6-5-12(17)16-8-9-3-4-10(14)7-11(9)15/h3-7H,2,8H2,1H3,(H,16,17)/b6-5+
InChIKeyNPMMVAGJGWXGRJ-AATRIKPKSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.73
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)-N-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 7927939
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate
CID 143192048
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate
CID 66921446
ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
CID 44550477
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111197488
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685540

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate (CID 46762442) is ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate?
The InChIKey is NPMMVAGJGWXGRJ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-2-19-13(18)6-5-12(17)16-8-9-3-4-10(14)7-11(9)15/h3-7H,2,8H2,1H3,(H,16,17)/b6-5+.
What are the key properties of ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate has a molecular weight of 302.16 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 46762442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).