bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate

C29H16N4O14 — CID 87546426

IUPACbis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
SMILESO=C(CC(=O)Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-])Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H16N4O14/c34-26(46-24-11-5-18(13-22(24)32(42)43)28(36)16-1-7-20(8-2-16)30(38)39)15-27(35)47-25-12-6-19(14-23(25)33(44)45)29(37)17-3-9-21(10-4-17)31(40)41/h1-14H,15H2
InChIKeyJDHLGTFUPJFKDZ-UHFFFAOYSA-N
MW644.46 g/mol
LogP4.68
Rot. Bonds12

About bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate

bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate (PubChem CID 87546426) has the molecular formula C29H16N4O14 and a molecular weight of 644.46 g/mol. Its IUPAC name is bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate.

Molecular Properties

Compound Namebis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
PubChem CID87546426
Molecular FormulaC29H16N4O14
Molecular Weight644.46 g/mol
Exact Mass644.07
IUPAC Namebis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
SMILESO=C(CC(=O)Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-])Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H16N4O14/c34-26(46-24-11-5-18(13-22(24)32(42)43)28(36)16-1-7-20(8-2-16)30(38)39)15-27(35)47-25-12-6-19(14-23(25)33(44)45)29(37)17-3-9-21(10-4-17)31(40)41/h1-14H,15H2
InChIKeyJDHLGTFUPJFKDZ-UHFFFAOYSA-N
XLogP4.68
TPSA259.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
CID 86633366
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid
CID 86610377
(2,4-dinitrophenyl) pentanoate
CID 71404931
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate
CID 165120795

Frequently Asked Questions

What is the IUPAC name of bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate?
The IUPAC name of bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate (CID 87546426) is bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate.
What is the SMILES notation for bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate?
The canonical SMILES for bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate is O=C(CC(=O)Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-])Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-].
What is the InChIKey of bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate?
The InChIKey is JDHLGTFUPJFKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N4O14/c34-26(46-24-11-5-18(13-22(24)32(42)43)28(36)16-1-7-20(8-2-16)30(38)39)15-27(35)47-25-12-6-19(14-23(25)33(44)45)29(37)17-3-9-21(10-4-17)31(40)41/h1-14H,15H2.
What are the key properties of bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate?
bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate has a molecular weight of 644.46 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate is sourced from PubChem (CID 87546426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).