4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid

C23H26N2O4 — CID 54250425

About 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid

4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid (PubChem CID 54250425) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
• PubChem CID: 54250425
• Molecular Formula: C23H26N2O4
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(C(N=O)C(=O)Nc3ccc(C(=O)O)cc3)ccc21
• InChI: InChI=1S/C23H26N2O4/c1-22(2)11-12-23(3,4)18-13-15(7-10-17(18)22)19(25-29)20(26)24-16-8-5-14(6-9-16)21(27)28/h5-10,13,19H,11-12H2,1-4H3,(H,24,26)(H,27,28)
• InChIKey: QWISGDJNNKUWGM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 95.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid (CID 54250425) is 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(N=O)C(=O)Nc3ccc(C(=O)O)cc3)ccc21.

What is the InChIKey of 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid?

The InChIKey is QWISGDJNNKUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-22(2)11-12-23(3,4)18-13-15(7-10-17(18)22)19(25-29)20(26)24-16-8-5-14(6-9-16)21(27)28/h5-10,13,19H,11-12H2,1-4H3,(H,24,26)(H,27,28).

What are the key properties of 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid?

4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid has a molecular weight of 394.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 54250425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).