methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate

C20H19BrO6 — CID 67756121

IUPACmethyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
SMILESCOC(=O)C(=Cc1cc(OC)c(OC)cc1Br)c1ccccc1C(=O)OC
InChIInChI=1S/C20H19BrO6/c1-24-17-10-12(16(21)11-18(17)25-2)9-15(20(23)27-4)13-7-5-6-8-14(13)19(22)26-3/h5-11H,1-4H3
InChIKeyQCNZSWPKUFLYOA-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate

methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate (PubChem CID 67756121) has the molecular formula C20H19BrO6 and a molecular weight of 435.27 g/mol. Its IUPAC name is methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
PubChem CID67756121
Molecular FormulaC20H19BrO6
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Namemethyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
SMILESCOC(=O)C(=Cc1cc(OC)c(OC)cc1Br)c1ccccc1C(=O)OC
InChIInChI=1S/C20H19BrO6/c1-24-17-10-12(16(21)11-18(17)25-2)9-15(20(23)27-4)13-7-5-6-8-14(13)19(22)26-3/h5-11H,1-4H3
InChIKeyQCNZSWPKUFLYOA-UHFFFAOYSA-N
XLogP3.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]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 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
CID 67767018
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 54327972
methyl 2-[(E)-1-fluoro-2-(2-methoxyphenyl)ethenyl]benzoate
CID 146798772
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate
CID 176655445
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077699
methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
CID 54770542
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate?
The IUPAC name of methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate (CID 67756121) is methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate is COC(=O)C(=Cc1cc(OC)c(OC)cc1Br)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate?
The InChIKey is QCNZSWPKUFLYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO6/c1-24-17-10-12(16(21)11-18(17)25-2)9-15(20(23)27-4)13-7-5-6-8-14(13)19(22)26-3/h5-11H,1-4H3.
What are the key properties of methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate?
methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate has a molecular weight of 435.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate is sourced from PubChem (CID 67756121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).