methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C21H18BrN3O6 — CID 126223904

IUPACmethyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(N)=O)c(OC)c2)cc1
InChIInChI=1S/C21H18BrN3O6/c1-29-17-9-12(8-16(22)19(17)31-11-18(24)26)7-14(10-23)20(27)25-15-5-3-13(4-6-15)21(28)30-2/h3-9H,11H2,1-2H3,(H2,24,26)(H,25,27)/b14-7+
InChIKeyAEEQIEFOUNIHEZ-VGOFMYFVSA-N
MW488.29 g/mol
LogP2.65
Rot. Bonds8

About methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126223904) has the molecular formula C21H18BrN3O6 and a molecular weight of 488.29 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID126223904
Molecular FormulaC21H18BrN3O6
Molecular Weight488.29 g/mol
Exact Mass487.04
IUPAC Namemethyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(N)=O)c(OC)c2)cc1
InChIInChI=1S/C21H18BrN3O6/c1-29-17-9-12(8-16(22)19(17)31-11-18(24)26)7-14(10-23)20(27)25-15-5-3-13(4-6-15)21(28)30-2/h3-9H,11H2,1-2H3,(H2,24,26)(H,25,27)/b14-7+
InChIKeyAEEQIEFOUNIHEZ-VGOFMYFVSA-N
XLogP2.65
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate 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

(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126047149
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126224641
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126231203
(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126382850
2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 126072320
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126223904) is methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(N)=O)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is AEEQIEFOUNIHEZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H18BrN3O6/c1-29-17-9-12(8-16(22)19(17)31-11-18(24)26)7-14(10-23)20(27)25-15-5-3-13(4-6-15)21(28)30-2/h3-9H,11H2,1-2H3,(H2,24,26)(H,25,27)/b14-7+.
What are the key properties of methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 488.29 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126223904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).