ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate

C12H11Cl2NO3 — CID 139808760

IUPACethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
SMILESCCOC(=O)/C=C(\C(=O)N(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H11Cl2NO3/c1-2-18-11(16)8-10(12(17)15(13)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyRNZODAKLCLVJDS-NTMALXAHSA-N
MW288.13 g/mol
LogP2.77
Rot. Bonds4

About ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate

ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate (PubChem CID 139808760) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
PubChem CID139808760
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Nameethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
SMILESCCOC(=O)/C=C(\C(=O)N(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H11Cl2NO3/c1-2-18-11(16)8-10(12(17)15(13)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyRNZODAKLCLVJDS-NTMALXAHSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate?
The IUPAC name of ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate (CID 139808760) is ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate?
The canonical SMILES for ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate is CCOC(=O)/C=C(\C(=O)N(Cl)Cl)c1ccccc1.
What is the InChIKey of ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate?
The InChIKey is RNZODAKLCLVJDS-NTMALXAHSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-2-18-11(16)8-10(12(17)15(13)14)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-.
What are the key properties of ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate?
ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate has a molecular weight of 288.13 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate is sourced from PubChem (CID 139808760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).