tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate

C35H27N3O14 — CID 89358853

IUPACtris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate
SMILESCOC(=O)CC12C3C4C1(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1C2C3(C(=O)OCc2ccc([N+](=O)[O-])cc2)C41C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H27N3O14/c1-49-24(39)14-32-25-27-33(32,29(40)50-15-18-2-8-21(9-3-18)36(43)44)28-26(32)34(25,30(41)51-16-19-4-10-22(11-5-19)37(45)46)35(27,28)31(42)52-17-20-6-12-23(13-7-20)38(47)48/h2-13,25-28H,14-17H2,1H3
InChIKeyHOPIIHHNJORQLH-UHFFFAOYSA-N
MW713.61 g/mol
LogP3.98
Rot. Bonds14

About tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate

tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate (PubChem CID 89358853) has the molecular formula C35H27N3O14 and a molecular weight of 713.61 g/mol. Its IUPAC name is tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate
PubChem CID89358853
Molecular FormulaC35H27N3O14
Molecular Weight713.61 g/mol
Exact Mass713.15
IUPAC Nametris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate
SMILESCOC(=O)CC12C3C4C1(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1C2C3(C(=O)OCc2ccc([N+](=O)[O-])cc2)C41C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H27N3O14/c1-49-24(39)14-32-25-27-33(32,29(40)50-15-18-2-8-21(9-3-18)36(43)44)28-26(32)34(25,30(41)51-16-19-4-10-22(11-5-19)37(45)46)35(27,28)31(42)52-17-20-6-12-23(13-7-20)38(47)48/h2-13,25-28H,14-17H2,1H3
InChIKeyHOPIIHHNJORQLH-UHFFFAOYSA-N
XLogP3.98
TPSA234.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 21253089
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
CID 161044982
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427

Frequently Asked Questions

What is the IUPAC name of tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate?
The IUPAC name of tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate (CID 89358853) is tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate.
What is the SMILES notation for tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate?
The canonical SMILES for tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate is COC(=O)CC12C3C4C1(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1C2C3(C(=O)OCc2ccc([N+](=O)[O-])cc2)C41C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate?
The InChIKey is HOPIIHHNJORQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O14/c1-49-24(39)14-32-25-27-33(32,29(40)50-15-18-2-8-21(9-3-18)36(43)44)28-26(32)34(25,30(41)51-16-19-4-10-22(11-5-19)37(45)46)35(27,28)31(42)52-17-20-6-12-23(13-7-20)38(47)48/h2-13,25-28H,14-17H2,1H3.
What are the key properties of tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate?
tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate has a molecular weight of 713.61 g/mol, XLogP of 3.98, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate is sourced from PubChem (CID 89358853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).