2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid

C23H13Br2NO9 — CID 56691746

IUPAC2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid
SMILESO=C(COC(=O)c1cc(Br)ccc1OC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C23H13Br2NO9/c24-13-6-4-12(5-7-13)18(27)11-34-22(30)16-10-14(25)8-9-19(16)35-23(31)20-15(21(28)29)2-1-3-17(20)26(32)33/h1-10H,11H2,(H,28,29)
InChIKeyFELDFRBPRIKEJE-UHFFFAOYSA-N
MW607.16 g/mol
LogP5.08
Rot. Bonds8

About 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid

2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid (PubChem CID 56691746) has the molecular formula C23H13Br2NO9 and a molecular weight of 607.16 g/mol. Its IUPAC name is 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid
PubChem CID56691746
Molecular FormulaC23H13Br2NO9
Molecular Weight607.16 g/mol
Exact Mass604.90
IUPAC Name2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid
SMILESO=C(COC(=O)c1cc(Br)ccc1OC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C23H13Br2NO9/c24-13-6-4-12(5-7-13)18(27)11-34-22(30)16-10-14(25)8-9-19(16)35-23(31)20-15(21(28)29)2-1-3-17(20)26(32)33/h1-10H,11H2,(H,28,29)
InChIKeyFELDFRBPRIKEJE-UHFFFAOYSA-N
XLogP5.08
TPSA150.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.16
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid
CID 171979283

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid?
The IUPAC name of 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid (CID 56691746) is 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid?
The canonical SMILES for 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid is O=C(COC(=O)c1cc(Br)ccc1OC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid?
The InChIKey is FELDFRBPRIKEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2NO9/c24-13-6-4-12(5-7-13)18(27)11-34-22(30)16-10-14(25)8-9-19(16)35-23(31)20-15(21(28)29)2-1-3-17(20)26(32)33/h1-10H,11H2,(H,28,29).
What are the key properties of 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid?
2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid has a molecular weight of 607.16 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenoxy]carbonyl-3-nitrobenzoic acid is sourced from PubChem (CID 56691746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).