dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

C21H18BrNO7 — CID 71954174

IUPACdimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)C=Cc2ccc(Br)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18BrNO7/c1-28-20(26)14-9-15(21(27)29-2)11-17(10-14)23-18(24)12-30-19(25)8-5-13-3-6-16(22)7-4-13/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyGNCWJPUHLAKXIG-UHFFFAOYSA-N
MW476.28 g/mol
LogP3.22
Rot. Bonds7

About dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 71954174) has the molecular formula C21H18BrNO7 and a molecular weight of 476.28 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID71954174
Molecular FormulaC21H18BrNO7
Molecular Weight476.28 g/mol
Exact Mass475.03
IUPAC Namedimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)C=Cc2ccc(Br)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18BrNO7/c1-28-20(26)14-9-15(21(27)29-2)11-17(10-14)23-18(24)12-30-19(25)8-5-13-3-6-16(22)7-4-13/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyGNCWJPUHLAKXIG-UHFFFAOYSA-N
XLogP3.22
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
dimethyl 5-[[2-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 41070385
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896
dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7950752
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861391
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486568
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 71954174) is dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)C=Cc2ccc(Br)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is GNCWJPUHLAKXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO7/c1-28-20(26)14-9-15(21(27)29-2)11-17(10-14)23-18(24)12-30-19(25)8-5-13-3-6-16(22)7-4-13/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 476.28 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71954174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).