[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C19H17Cl2NO4 — CID 8531454

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NCCOc1ccccc1
InChIInChI=1S/C19H17Cl2NO4/c20-16-8-6-14(12-17(16)21)7-9-19(24)26-13-18(23)22-10-11-25-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,22,23)/b9-7+
InChIKeyTYSXMLIVPCBYHJ-VQHVLOKHSA-N
MW394.25 g/mol
LogP3.74
Rot. Bonds8

About [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 8531454) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID8531454
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NCCOc1ccccc1
InChIInChI=1S/C19H17Cl2NO4/c20-16-8-6-14(12-17(16)21)7-9-19(24)26-13-18(23)22-10-11-25-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,22,23)/b9-7+
InChIKeyTYSXMLIVPCBYHJ-VQHVLOKHSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8609515
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42967486
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 35792906
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823245
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318191
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528196
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997165
[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 31164490

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 8531454) is [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NCCOc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is TYSXMLIVPCBYHJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c20-16-8-6-14(12-17(16)21)7-9-19(24)26-13-18(23)22-10-11-25-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,22,23)/b9-7+.
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 394.25 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 8531454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).