N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide

C22H18N4O8 — CID 142761150

IUPACN-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cccc(Oc3ccc([N+](=O)[O-])c(NC(C)=O)c3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O8/c1-13(27)23-19-11-17(6-8-21(19)25(29)30)33-15-4-3-5-16(10-15)34-18-7-9-22(26(31)32)20(12-18)24-14(2)28/h3-12H,1-2H3,(H,23,27)(H,24,28)
InChIKeySOBDAZPJVJTZDM-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.00
Rot. Bonds8

About N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide

N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide (PubChem CID 142761150) has the molecular formula C22H18N4O8 and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide
PubChem CID142761150
Molecular FormulaC22H18N4O8
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC NameN-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cccc(Oc3ccc([N+](=O)[O-])c(NC(C)=O)c3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O8/c1-13(27)23-19-11-17(6-8-21(19)25(29)30)33-15-4-3-5-16(10-15)34-18-7-9-22(26(31)32)20(12-18)24-14(2)28/h3-12H,1-2H3,(H,23,27)(H,24,28)
InChIKeySOBDAZPJVJTZDM-UHFFFAOYSA-N
XLogP5.00
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.00
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide
CID 3094461
N-[4-methoxy-2-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 541150
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]acetamide
CID 101025595
N-(5-cyano-4-nitronaphthalen-1-yl)acetamide
CID 10264330
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
CID 3095747
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide?
The IUPAC name of N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide (CID 142761150) is N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide?
The canonical SMILES for N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide is CC(=O)Nc1cc(Oc2cccc(Oc3ccc([N+](=O)[O-])c(NC(C)=O)c3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide?
The InChIKey is SOBDAZPJVJTZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O8/c1-13(27)23-19-11-17(6-8-21(19)25(29)30)33-15-4-3-5-16(10-15)34-18-7-9-22(26(31)32)20(12-18)24-14(2)28/h3-12H,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide?
N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide has a molecular weight of 466.41 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide is sourced from PubChem (CID 142761150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).