ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate

C19H17Cl3N2O3 — CID 144743513

IUPACethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate
SMILESCCOC(=O)C(N)=C(CO)/C(=N\c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N2O3/c1-2-27-19(26)17(23)14(10-25)18(11-3-5-12(20)6-4-11)24-16-8-7-13(21)9-15(16)22/h3-9,25H,2,10,23H2,1H3/b17-14?,24-18-
InChIKeyPMMAXYCDYRPNNQ-SJAPUXSHSA-N
MW427.72 g/mol
LogP4.54
Rot. Bonds6

About ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate

ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate (PubChem CID 144743513) has the molecular formula C19H17Cl3N2O3 and a molecular weight of 427.72 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate
PubChem CID144743513
Molecular FormulaC19H17Cl3N2O3
Molecular Weight427.72 g/mol
Exact Mass426.03
IUPAC Nameethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate
SMILESCCOC(=O)C(N)=C(CO)/C(=N\c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N2O3/c1-2-27-19(26)17(23)14(10-25)18(11-3-5-12(20)6-4-11)24-16-8-7-13(21)9-15(16)22/h3-9,25H,2,10,23H2,1H3/b17-14?,24-18-
InChIKeyPMMAXYCDYRPNNQ-SJAPUXSHSA-N
XLogP4.54
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.72
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate
CID 143009591
4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal
CID 173492705
N'-(2,4-dichlorophenyl)-2-methylpropanimidamide
CID 63174312
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (2E)-2-[(2,4-dichlorophenyl)hydrazinylidene]-2-iodoacetate
CID 24873970
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 12858861
ethyl 2-[(4-chlorophenyl)hydrazinylidene]-2-phenylacetate
CID 87540078
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
ethyl (E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 15311955
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98155886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate?
The IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate (CID 144743513) is ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate?
The canonical SMILES for ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate is CCOC(=O)C(N)=C(CO)/C(=N\c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate?
The InChIKey is PMMAXYCDYRPNNQ-SJAPUXSHSA-N. The full InChI is InChI=1S/C19H17Cl3N2O3/c1-2-27-19(26)17(23)14(10-25)18(11-3-5-12(20)6-4-11)24-16-8-7-13(21)9-15(16)22/h3-9,25H,2,10,23H2,1H3/b17-14?,24-18-.
What are the key properties of ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate?
ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate has a molecular weight of 427.72 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-chlorophenyl)-4-(2,4-dichlorophenyl)imino-3-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 144743513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).