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

C24H26Cl4N2O4 — CID 175774568

IUPACethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate
SMILESCCOC(=O)/C=C(\NC)c1ccc(Cl)c(Cl)c1.CCOC(=O)/C=C(\NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C12H13Cl2NO2/c2*1-3-17-12(16)7-11(15-2)8-4-5-9(13)10(14)6-8/h2*4-7,15H,3H2,1-2H3/b2*11-7-
InChIKeyWHHXDXCKRXYYBX-PKUBBLDMSA-N
MW548.29 g/mol
LogP6.23
Rot. Bonds8

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

ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate (PubChem CID 175774568) has the molecular formula C24H26Cl4N2O4 and a molecular weight of 548.29 g/mol. Its IUPAC name is ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate
PubChem CID175774568
Molecular FormulaC24H26Cl4N2O4
Molecular Weight548.29 g/mol
Exact Mass546.06
IUPAC Nameethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate
SMILESCCOC(=O)/C=C(\NC)c1ccc(Cl)c(Cl)c1.CCOC(=O)/C=C(\NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C12H13Cl2NO2/c2*1-3-17-12(16)7-11(15-2)8-4-5-9(13)10(14)6-8/h2*4-7,15H,3H2,1-2H3/b2*11-7-
InChIKeyWHHXDXCKRXYYBX-PKUBBLDMSA-N
XLogP6.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.29
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(methylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate (CID 175774568) is ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate is CCOC(=O)/C=C(\NC)c1ccc(Cl)c(Cl)c1.CCOC(=O)/C=C(\NC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate?
The InChIKey is WHHXDXCKRXYYBX-PKUBBLDMSA-N. The full InChI is InChI=1S/2C12H13Cl2NO2/c2*1-3-17-12(16)7-11(15-2)8-4-5-9(13)10(14)6-8/h2*4-7,15H,3H2,1-2H3/b2*11-7-.
What are the key properties of ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate?
ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate has a molecular weight of 548.29 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate is sourced from PubChem (CID 175774568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).