ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate

C13H15Cl2NO2 — CID 168932886

IUPACethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate
SMILESCCN/C(=C\C(=O)OCC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-3-16-12(8-13(17)18-4-2)9-5-6-10(14)11(15)7-9/h5-8,16H,3-4H2,1-2H3/b12-8-
InChIKeyPMTJYHHYUIYUHK-WQLSENKSSA-N
MW288.17 g/mol
LogP3.51
Rot. Bonds5

About ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate

ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate (PubChem CID 168932886) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate
PubChem CID168932886
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Nameethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate
SMILESCCN/C(=C\C(=O)OCC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-3-16-12(8-13(17)18-4-2)9-5-6-10(14)11(15)7-9/h5-8,16H,3-4H2,1-2H3/b12-8-
InChIKeyPMTJYHHYUIYUHK-WQLSENKSSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.51
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 ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate (CID 168932886) is ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate is CCN/C(=C\C(=O)OCC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate?
The InChIKey is PMTJYHHYUIYUHK-WQLSENKSSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-3-16-12(8-13(17)18-4-2)9-5-6-10(14)11(15)7-9/h5-8,16H,3-4H2,1-2H3/b12-8-.
What are the key properties of ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate?
ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate has a molecular weight of 288.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate is sourced from PubChem (CID 168932886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).