dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

C28H21BrN2O7 — CID 23906686

IUPACdimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1
InChIInChI=1S/C28H21BrN2O7/c1-36-26(33)17-9-12-20(27(34)37-2)24(13-17)31-25(32)15-38-28(35)21-14-23(16-7-10-18(29)11-8-16)30-22-6-4-3-5-19(21)22/h3-14H,15H2,1-2H3,(H,31,32)
InChIKeyGJHALFSBZUIWSW-UHFFFAOYSA-N
MW577.39 g/mol
LogP5.03
Rot. Bonds7

About dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 23906686) has the molecular formula C28H21BrN2O7 and a molecular weight of 577.39 g/mol. Its IUPAC name is dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID23906686
Molecular FormulaC28H21BrN2O7
Molecular Weight577.39 g/mol
Exact Mass576.05
IUPAC Namedimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1
InChIInChI=1S/C28H21BrN2O7/c1-36-26(33)17-9-12-20(27(34)37-2)24(13-17)31-25(32)15-38-28(35)21-14-23(16-7-10-18(29)11-8-16)30-22-6-4-3-5-19(21)22/h3-14H,15H2,1-2H3,(H,31,32)
InChIKeyGJHALFSBZUIWSW-UHFFFAOYSA-N
XLogP5.03
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2353495
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2369162
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 23796277
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528678
dimethyl 2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 2089041
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
(4-methoxycarbonylphenyl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3995735
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 23906686) is dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1.
What is the InChIKey of dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is GJHALFSBZUIWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN2O7/c1-36-26(33)17-9-12-20(27(34)37-2)24(13-17)31-25(32)15-38-28(35)21-14-23(16-7-10-18(29)11-8-16)30-22-6-4-3-5-19(21)22/h3-14H,15H2,1-2H3,(H,31,32).
What are the key properties of dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 577.39 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 23906686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).