tribenzyl 5-aminobenzene-1,2,3-tricarboxylate

C30H25NO6 — CID 166736546

IUPACtribenzyl 5-aminobenzene-1,2,3-tricarboxylate
SMILESNc1cc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H25NO6/c31-24-16-25(28(32)35-18-21-10-4-1-5-11-21)27(30(34)37-20-23-14-8-3-9-15-23)26(17-24)29(33)36-19-22-12-6-2-7-13-22/h1-17H,18-20,31H2
InChIKeyXJZCXKKOMGLHLX-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.34
Rot. Bonds9

About tribenzyl 5-aminobenzene-1,2,3-tricarboxylate

tribenzyl 5-aminobenzene-1,2,3-tricarboxylate (PubChem CID 166736546) has the molecular formula C30H25NO6 and a molecular weight of 495.53 g/mol. Its IUPAC name is tribenzyl 5-aminobenzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametribenzyl 5-aminobenzene-1,2,3-tricarboxylate
PubChem CID166736546
Molecular FormulaC30H25NO6
Molecular Weight495.53 g/mol
Exact Mass495.17
IUPAC Nametribenzyl 5-aminobenzene-1,2,3-tricarboxylate
SMILESNc1cc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H25NO6/c31-24-16-25(28(32)35-18-21-10-4-1-5-11-21)27(30(34)37-20-23-14-8-3-9-15-23)26(17-24)29(33)36-19-22-12-6-2-7-13-22/h1-17H,18-20,31H2
InChIKeyXJZCXKKOMGLHLX-UHFFFAOYSA-N
XLogP5.34
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate
CID 21477100
benzyl benzoate
CID 2345
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 2,3-diamino-5-phenylmethoxybenzoate
CID 66940596
benzyl 3,5-dimethylbenzoate
CID 54359872
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
benzyl 3-aminobenzoate;methanol
CID 142867139

Frequently Asked Questions

What is the IUPAC name of tribenzyl 5-aminobenzene-1,2,3-tricarboxylate?
The IUPAC name of tribenzyl 5-aminobenzene-1,2,3-tricarboxylate (CID 166736546) is tribenzyl 5-aminobenzene-1,2,3-tricarboxylate.
What is the SMILES notation for tribenzyl 5-aminobenzene-1,2,3-tricarboxylate?
The canonical SMILES for tribenzyl 5-aminobenzene-1,2,3-tricarboxylate is Nc1cc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of tribenzyl 5-aminobenzene-1,2,3-tricarboxylate?
The InChIKey is XJZCXKKOMGLHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO6/c31-24-16-25(28(32)35-18-21-10-4-1-5-11-21)27(30(34)37-20-23-14-8-3-9-15-23)26(17-24)29(33)36-19-22-12-6-2-7-13-22/h1-17H,18-20,31H2.
What are the key properties of tribenzyl 5-aminobenzene-1,2,3-tricarboxylate?
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate has a molecular weight of 495.53 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl 5-aminobenzene-1,2,3-tricarboxylate is sourced from PubChem (CID 166736546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).