ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate

C20H20BrNO5 — CID 4682748

IUPACethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H20BrNO5/c1-4-27-20(24)14-6-8-15(9-7-14)22-18(23)10-5-13-11-16(21)19(26-3)17(12-13)25-2/h5-12H,4H2,1-3H3,(H,22,23)
InChIKeyMCFWINZAYXKOQB-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.29
Rot. Bonds7

About ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate

ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4682748) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4682748
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Nameethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H20BrNO5/c1-4-27-20(24)14-6-8-15(9-7-14)22-18(23)10-5-13-11-16(21)19(26-3)17(12-13)25-2/h5-12H,4H2,1-3H3,(H,22,23)
InChIKeyMCFWINZAYXKOQB-UHFFFAOYSA-N
XLogP4.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]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

ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682877
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3344409
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate
CID 91944148
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate (CID 4682748) is ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C=Cc2cc(Br)c(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is MCFWINZAYXKOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-4-27-20(24)14-6-8-15(9-7-14)22-18(23)10-5-13-11-16(21)19(26-3)17(12-13)25-2/h5-12H,4H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate?
ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 434.29 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4682748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).