ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate

C28H34Cl2N2O9 — CID 159489396

IUPACethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)c(Cl)c(OC)c1N.CCOC(=O)/C=C/c1cc(OC)c(Cl)c(OC)c1NC(C)=O
InChIInChI=1S/C15H18ClNO5.C13H16ClNO4/c1-5-22-12(19)7-6-10-8-11(20-3)13(16)15(21-4)14(10)17-9(2)18;1-4-19-10(16)6-5-8-7-9(17-2)11(14)13(18-3)12(8)15/h6-8H,5H2,1-4H3,(H,17,18);5-7H,4,15H2,1-3H3/b7-6+;6-5+
InChIKeyLXZMCHUMJSHWEK-MAVWREHFSA-N
MW613.49 g/mol
LogP5.41
Rot. Bonds11

About ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate

ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 159489396) has the molecular formula C28H34Cl2N2O9 and a molecular weight of 613.49 g/mol. Its IUPAC name is ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID159489396
Molecular FormulaC28H34Cl2N2O9
Molecular Weight613.49 g/mol
Exact Mass612.16
IUPAC Nameethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)c(Cl)c(OC)c1N.CCOC(=O)/C=C/c1cc(OC)c(Cl)c(OC)c1NC(C)=O
InChIInChI=1S/C15H18ClNO5.C13H16ClNO4/c1-5-22-12(19)7-6-10-8-11(20-3)13(16)15(21-4)14(10)17-9(2)18;1-4-19-10(16)6-5-8-7-9(17-2)11(14)13(18-3)12(8)15/h6-8H,5H2,1-4H3,(H,17,18);5-7H,4,15H2,1-3H3/b7-6+;6-5+
InChIKeyLXZMCHUMJSHWEK-MAVWREHFSA-N
XLogP5.41
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-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 (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
2,6-dichloro-3,5-dimethoxyaniline;N-(2,6-dichloro-3,5-dimethoxyphenyl)acetamide
CID 159426451
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate
CID 57264189
ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate
CID 12007663
ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
CID 59996139
ethyl (Z)-3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
CID 142261856

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate (CID 159489396) is ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)c(Cl)c(OC)c1N.CCOC(=O)/C=C/c1cc(OC)c(Cl)c(OC)c1NC(C)=O.
What is the InChIKey of ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LXZMCHUMJSHWEK-MAVWREHFSA-N. The full InChI is InChI=1S/C15H18ClNO5.C13H16ClNO4/c1-5-22-12(19)7-6-10-8-11(20-3)13(16)15(21-4)14(10)17-9(2)18;1-4-19-10(16)6-5-8-7-9(17-2)11(14)13(18-3)12(8)15/h6-8H,5H2,1-4H3,(H,17,18);5-7H,4,15H2,1-3H3/b7-6+;6-5+.
What are the key properties of ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate?
ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 613.49 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-acetamido-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate;ethyl (E)-3-(2-amino-4-chloro-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 159489396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).