ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate

C23H29N3O4 — CID 122381415

IUPACditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate
SMILESCc1ccc(N)cc1/N=N/c1cc(C(=O)OC(C)(C)C)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29N3O4/c1-14-8-9-17(24)13-19(14)26-25-18-11-15(20(27)29-22(2,3)4)10-16(12-18)21(28)30-23(5,6)7/h8-13H,24H2,1-7H3/b26-25+
InChIKeyQRDJKKGNZIDRON-OCEACIFDSA-N
MW411.50 g/mol
LogP5.90
Rot. Bonds4

About ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate

ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate (PubChem CID 122381415) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate
PubChem CID122381415
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate
SMILESCc1ccc(N)cc1/N=N/c1cc(C(=O)OC(C)(C)C)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29N3O4/c1-14-8-9-17(24)13-19(14)26-25-18-11-15(20(27)29-22(2,3)4)10-16(12-18)21(28)30-23(5,6)7/h8-13H,24H2,1-7H3/b26-25+
InChIKeyQRDJKKGNZIDRON-OCEACIFDSA-N
XLogP5.90
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane
CID 156874693
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
tert-butyl 6-amino-5-methylpyridine-3-carboxylate
CID 135394582
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
CID 13364056

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate (CID 122381415) is ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate is Cc1ccc(N)cc1/N=N/c1cc(C(=O)OC(C)(C)C)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate?
The InChIKey is QRDJKKGNZIDRON-OCEACIFDSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-14-8-9-17(24)13-19(14)26-25-18-11-15(20(27)29-22(2,3)4)10-16(12-18)21(28)30-23(5,6)7/h8-13H,24H2,1-7H3/b26-25+.
What are the key properties of ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate?
ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 122381415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).