bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate

C34H34N4O10 — CID 88767587

IUPACbis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate
SMILESCNC(CC(Oc1ccccc1[N+](=O)[O-])c1ccccc1)OC(=O)C(=O)OC(CC(Oc1ccccc1[N+](=O)[O-])c1ccccc1)NC
InChIInChI=1S/C34H34N4O10/c1-35-31(21-29(23-13-5-3-6-14-23)45-27-19-11-9-17-25(27)37(41)42)47-33(39)34(40)48-32(36-2)22-30(24-15-7-4-8-16-24)46-28-20-12-10-18-26(28)38(43)44/h3-20,29-32,35-36H,21-22H2,1-2H3
InChIKeyLZAIUYVANUERHM-UHFFFAOYSA-N
MW658.66 g/mol
LogP5.40
Rot. Bonds16

About bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate

bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate (PubChem CID 88767587) has the molecular formula C34H34N4O10 and a molecular weight of 658.66 g/mol. Its IUPAC name is bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate.

Molecular Properties

Compound Namebis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate
PubChem CID88767587
Molecular FormulaC34H34N4O10
Molecular Weight658.66 g/mol
Exact Mass658.23
IUPAC Namebis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate
SMILESCNC(CC(Oc1ccccc1[N+](=O)[O-])c1ccccc1)OC(=O)C(=O)OC(CC(Oc1ccccc1[N+](=O)[O-])c1ccccc1)NC
InChIInChI=1S/C34H34N4O10/c1-35-31(21-29(23-13-5-3-6-14-23)45-27-19-11-9-17-25(27)37(41)42)47-33(39)34(40)48-32(36-2)22-30(24-15-7-4-8-16-24)46-28-20-12-10-18-26(28)38(43)44/h3-20,29-32,35-36H,21-22H2,1-2H3
InChIKeyLZAIUYVANUERHM-UHFFFAOYSA-N
XLogP5.40
TPSA181.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide
CID 17233381
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
CID 102389338
(2-nitrophenyl) 2,2-diphenylacetate
CID 3339760
2-(2-nitrophenoxy)butanehydrazide
CID 54792980
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
(2-nitrophenyl) 2-methoxy-2-phenylacetate
CID 10085432
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731
2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
CID 15839962
3-methoxy-2-(2-nitrophenoxy)propanehydrazide
CID 103229219
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 9412966

Frequently Asked Questions

What is the IUPAC name of bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate?
The IUPAC name of bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate (CID 88767587) is bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate.
What is the SMILES notation for bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate?
The canonical SMILES for bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate is CNC(CC(Oc1ccccc1[N+](=O)[O-])c1ccccc1)OC(=O)C(=O)OC(CC(Oc1ccccc1[N+](=O)[O-])c1ccccc1)NC.
What is the InChIKey of bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate?
The InChIKey is LZAIUYVANUERHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O10/c1-35-31(21-29(23-13-5-3-6-14-23)45-27-19-11-9-17-25(27)37(41)42)47-33(39)34(40)48-32(36-2)22-30(24-15-7-4-8-16-24)46-28-20-12-10-18-26(28)38(43)44/h3-20,29-32,35-36H,21-22H2,1-2H3.
What are the key properties of bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate?
bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate has a molecular weight of 658.66 g/mol, XLogP of 5.40, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate is sourced from PubChem (CID 88767587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).