N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide

C32H20N6O12 — CID 3095747

IUPACN-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C32H20N6O12/c39-31(27-14-8-21(35(41)42)16-29(27)37(45)46)33-19-4-10-23(11-5-19)49-25-2-1-3-26(18-25)50-24-12-6-20(7-13-24)34-32(40)28-15-9-22(36(43)44)17-30(28)38(47)48/h1-18H,(H,33,39)(H,34,40)
InChIKeyUROHKYWOXFIFJY-UHFFFAOYSA-N
MW680.54 g/mol
LogP7.41
Rot. Bonds12

About N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide

N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide (PubChem CID 3095747) has the molecular formula C32H20N6O12 and a molecular weight of 680.54 g/mol. Its IUPAC name is N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
PubChem CID3095747
Molecular FormulaC32H20N6O12
Molecular Weight680.54 g/mol
Exact Mass680.11
IUPAC NameN-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C32H20N6O12/c39-31(27-14-8-21(35(41)42)16-29(27)37(45)46)33-19-4-10-23(11-5-19)49-25-2-1-3-26(18-25)50-24-12-6-20(7-13-24)34-32(40)28-15-9-22(36(43)44)17-30(28)38(47)48/h1-18H,(H,33,39)(H,34,40)
InChIKeyUROHKYWOXFIFJY-UHFFFAOYSA-N
XLogP7.41
TPSA249.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.54
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
2,4-dinitro-N-(2-phenoxyphenyl)benzamide
CID 4693634
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
2-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzamide
CID 23733524
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
5-chloro-N-[4-[4-[(5-chloro-2-nitrobenzoyl)amino]phenoxy]phenyl]-2-nitrobenzamide
CID 4605334
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
2,3,4,5-tetrafluoro-N-[4-(4-nitrophenoxy)phenyl]benzamide
CID 88891604
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
CID 17172355

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide (CID 3095747) is N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide is O=C(Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide?
The InChIKey is UROHKYWOXFIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N6O12/c39-31(27-14-8-21(35(41)42)16-29(27)37(45)46)33-19-4-10-23(11-5-19)49-25-2-1-3-26(18-25)50-24-12-6-20(7-13-24)34-32(40)28-15-9-22(36(43)44)17-30(28)38(47)48/h1-18H,(H,33,39)(H,34,40).
What are the key properties of N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide?
N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide has a molecular weight of 680.54 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 3095747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).