[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C17H11Cl4NO3 — CID 1191670

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl4NO3/c18-11-6-12(19)8-13(7-11)22-16(23)9-25-17(24)4-2-10-1-3-14(20)15(21)5-10/h1-8H,9H2,(H,22,23)/b4-2+
InChIKeyDXBCNMRMBNLYDC-DUXPYHPUSA-N
MW419.09 g/mol
LogP5.50
Rot. Bonds5

About [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 1191670) has the molecular formula C17H11Cl4NO3 and a molecular weight of 419.09 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID1191670
Molecular FormulaC17H11Cl4NO3
Molecular Weight419.09 g/mol
Exact Mass416.95
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl4NO3/c18-11-6-12(19)8-13(7-11)22-16(23)9-25-17(24)4-2-10-1-3-14(20)15(21)5-10/h1-8H,9H2,(H,22,23)/b4-2+
InChIKeyDXBCNMRMBNLYDC-DUXPYHPUSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.09
LogP ≤ 55.50
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

[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5011992
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7628747
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528196
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881022
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 5061427
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357545

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 1191670) is [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is DXBCNMRMBNLYDC-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H11Cl4NO3/c18-11-6-12(19)8-13(7-11)22-16(23)9-25-17(24)4-2-10-1-3-14(20)15(21)5-10/h1-8H,9H2,(H,22,23)/b4-2+.
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 419.09 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 1191670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).