[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate

C26H16N2O8 — CID 3090025

IUPAC[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
SMILESO=C(Oc1ccccc1-c1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H16N2O8/c29-25(17-7-5-9-19(15-17)27(31)32)35-23-13-3-1-11-21(23)22-12-2-4-14-24(22)36-26(30)18-8-6-10-20(16-18)28(33)34/h1-16H
InChIKeyQUVKQMWIACYGSX-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.61
Rot. Bonds7

About [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate

[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate (PubChem CID 3090025) has the molecular formula C26H16N2O8 and a molecular weight of 484.42 g/mol. Its IUPAC name is [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
PubChem CID3090025
Molecular FormulaC26H16N2O8
Molecular Weight484.42 g/mol
Exact Mass484.09
IUPAC Name[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
SMILESO=C(Oc1ccccc1-c1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H16N2O8/c29-25(17-7-5-9-19(15-17)27(31)32)35-23-13-3-1-11-21(23)22-12-2-4-14-24(22)36-26(30)18-8-6-10-20(16-18)28(33)34/h1-16H
InChIKeyQUVKQMWIACYGSX-UHFFFAOYSA-N
XLogP5.61
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.61
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

(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
naphthalen-2-yl 3-nitrobenzoate
CID 591453
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate
CID 146162131
[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
CID 89226172
ethane;methyl 3-nitrobenzoate
CID 166455377
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate (CID 3090025) is [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate is O=C(Oc1ccccc1-c1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate?
The InChIKey is QUVKQMWIACYGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O8/c29-25(17-7-5-9-19(15-17)27(31)32)35-23-13-3-1-11-21(23)22-12-2-4-14-24(22)36-26(30)18-8-6-10-20(16-18)28(33)34/h1-16H.
What are the key properties of [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate?
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate has a molecular weight of 484.42 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3090025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).