[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C19H16Cl3NO3 — CID 2413544

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl3NO3/c20-15-3-1-2-13(10-15)4-7-19(25)26-12-18(24)23-9-8-14-5-6-16(21)11-17(14)22/h1-7,10-11H,8-9,12H2,(H,23,24)/b7-4+
InChIKeyFEZVESXFUWSHOI-QPJJXVBHSA-N
MW412.70 g/mol
LogP4.56
Rot. Bonds7

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 2413544) has the molecular formula C19H16Cl3NO3 and a molecular weight of 412.70 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID2413544
Molecular FormulaC19H16Cl3NO3
Molecular Weight412.70 g/mol
Exact Mass411.02
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl3NO3/c20-15-3-1-2-13(10-15)4-7-19(25)26-12-18(24)23-9-8-14-5-6-16(21)11-17(14)22/h1-7,10-11H,8-9,12H2,(H,23,24)/b7-4+
InChIKeyFEZVESXFUWSHOI-QPJJXVBHSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 2413544) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is FEZVESXFUWSHOI-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16Cl3NO3/c20-15-3-1-2-13(10-15)4-7-19(25)26-12-18(24)23-9-8-14-5-6-16(21)11-17(14)22/h1-7,10-11H,8-9,12H2,(H,23,24)/b7-4+.
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 412.70 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2413544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).