[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate

C29H20Br2N2O8 — CID 3092103

IUPAC[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
SMILESCC(C)(c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1)c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H20Br2N2O8/c1-29(2,19-5-9-21(10-6-19)40-27(34)17-3-13-23(30)25(15-17)32(36)37)20-7-11-22(12-8-20)41-28(35)18-4-14-24(31)26(16-18)33(38)39/h3-16H,1-2H3
InChIKeyUAGPQWZIDUXYNY-UHFFFAOYSA-N
MW684.29 g/mol
LogP7.79
Rot. Bonds8

About [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate

[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate (PubChem CID 3092103) has the molecular formula C29H20Br2N2O8 and a molecular weight of 684.29 g/mol. Its IUPAC name is [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
PubChem CID3092103
Molecular FormulaC29H20Br2N2O8
Molecular Weight684.29 g/mol
Exact Mass681.96
IUPAC Name[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
SMILESCC(C)(c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1)c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H20Br2N2O8/c1-29(2,19-5-9-21(10-6-19)40-27(34)17-3-13-23(30)25(15-17)32(36)37)20-7-11-22(12-8-20)41-28(35)18-4-14-24(31)26(16-18)33(38)39/h3-16H,1-2H3
InChIKeyUAGPQWZIDUXYNY-UHFFFAOYSA-N
XLogP7.79
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.29
LogP ≤ 57.79
H-Bond Donors ≤ 50
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

[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092111
(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate
CID 2831660
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate
CID 102279505
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276
[3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate
CID 78818457
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7409288
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19181372
[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
CID 143099401

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate (CID 3092103) is [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate is CC(C)(c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1)c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate?
The InChIKey is UAGPQWZIDUXYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2N2O8/c1-29(2,19-5-9-21(10-6-19)40-27(34)17-3-13-23(30)25(15-17)32(36)37)20-7-11-22(12-8-20)41-28(35)18-4-14-24(31)26(16-18)33(38)39/h3-16H,1-2H3.
What are the key properties of [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate?
[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate has a molecular weight of 684.29 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 3092103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).