trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate

C24H19NO8 — CID 102205935

IUPACtrimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
SMILESCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OC)c(C(=O)OC)c1-c1ccccc1
InChIInChI=1S/C24H19NO8/c1-31-22(26)18-13-17(14-9-11-16(12-10-14)25(29)30)20(23(27)32-2)21(24(28)33-3)19(18)15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyTXJRETQSRZAWMY-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.29
Rot. Bonds6

About trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate

trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate (PubChem CID 102205935) has the molecular formula C24H19NO8 and a molecular weight of 449.42 g/mol. Its IUPAC name is trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
PubChem CID102205935
Molecular FormulaC24H19NO8
Molecular Weight449.42 g/mol
Exact Mass449.11
IUPAC Nametrimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
SMILESCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OC)c(C(=O)OC)c1-c1ccccc1
InChIInChI=1S/C24H19NO8/c1-31-22(26)18-13-17(14-9-11-16(12-10-14)25(29)30)20(23(27)32-2)21(24(28)33-3)19(18)15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyTXJRETQSRZAWMY-UHFFFAOYSA-N
XLogP4.29
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 10882134
dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
CID 11581299
1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate
CID 46894891
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
CID 135024818
[2-amino-6-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylphenyl]-phenylmethanone
CID 10939825
5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
CID 4738285

Frequently Asked Questions

What is the IUPAC name of trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate?
The IUPAC name of trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate (CID 102205935) is trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate is COC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OC)c(C(=O)OC)c1-c1ccccc1.
What is the InChIKey of trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate?
The InChIKey is TXJRETQSRZAWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO8/c1-31-22(26)18-13-17(14-9-11-16(12-10-14)25(29)30)20(23(27)32-2)21(24(28)33-3)19(18)15-7-5-4-6-8-15/h4-13H,1-3H3.
What are the key properties of trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate?
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate has a molecular weight of 449.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate is sourced from PubChem (CID 102205935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).