azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

C23H26N4O3 — CID 90432441

About azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (PubChem CID 90432441) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
• PubChem CID: 90432441
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
• SMILES: CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)OCN=[N+]=[N-])cc3)ccc21
• InChI: InChI=1S/C23H26N4O3/c1-22(2)11-12-23(3,4)19-13-17(9-10-18(19)22)26-20(28)15-5-7-16(8-6-15)21(29)30-14-25-27-24/h5-10,13H,11-12,14H2,1-4H3,(H,26,28)
• InChIKey: KSDWNIAAAYZGHR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 104.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?

The IUPAC name of azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (CID 90432441) is azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.

What is the SMILES notation for azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?

The canonical SMILES for azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)OCN=[N+]=[N-])cc3)ccc21.

What is the InChIKey of azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?

The InChIKey is KSDWNIAAAYZGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-22(2)11-12-23(3,4)19-13-17(9-10-18(19)22)26-20(28)15-5-7-16(8-6-15)21(29)30-14-25-27-24/h5-10,13H,11-12,14H2,1-4H3,(H,26,28).

What are the key properties of azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?

azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate has a molecular weight of 406.49 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 90432441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).