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

C19H18BrNO5 — CID 5090353

IUPACmethyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H18BrNO5/c1-24-16-8-4-12(10-17(16)25-2)5-9-18(22)21-15-7-6-13(20)11-14(15)19(23)26-3/h4-11H,1-3H3,(H,21,22)
InChIKeyAFBVTCVPTNRVAE-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.90
Rot. Bonds6

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

methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 5090353) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID5090353
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Namemethyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H18BrNO5/c1-24-16-8-4-12(10-17(16)25-2)5-9-18(22)21-15-7-6-13(20)11-14(15)19(23)26-3/h4-11H,1-3H3,(H,21,22)
InChIKeyAFBVTCVPTNRVAE-UHFFFAOYSA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-[3-(3,4-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

methyl 5-bromo-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19168701
(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2248694
methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 19168705
methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 19168703
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(E)-N-(4-bromo-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9410498
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16552810
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460
methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
CID 66680219
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate (CID 5090353) is methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is AFBVTCVPTNRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-24-16-8-4-12(10-17(16)25-2)5-9-18(22)21-15-7-6-13(20)11-14(15)19(23)26-3/h4-11H,1-3H3,(H,21,22).
What are the key properties of methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate?
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 420.26 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 5090353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).