4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid

C30H27NO3Se — CID 10075631

About 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid

4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid (PubChem CID 10075631) has the molecular formula C30H27NO3Se and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid
• PubChem CID: 10075631
• Molecular Formula: C30H27NO3Se
• Molecular Weight: 528.51 g/mol
• Exact Mass: 529.12
• IUPAC Name: 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid
• SMILES: CC(=O)NCc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)cc4)ccc32)cc1
• InChI: InChI=1S/C30H27NO3Se/c1-20(32)31-19-22-6-8-23(9-7-22)26-14-16-30(2,3)28-18-25(12-13-27(26)28)35-17-15-21-4-10-24(11-5-21)29(33)34/h4-14,18H,16,19H2,1-3H3,(H,31,32)(H,33,34)
• InChIKey: AJKWSXMQRWSBLV-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid?

The IUPAC name of 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid (CID 10075631) is 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid.

What is the SMILES notation for 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid?

The canonical SMILES for 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid is CC(=O)NCc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)cc4)ccc32)cc1.

What is the InChIKey of 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid?

The InChIKey is AJKWSXMQRWSBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3Se/c1-20(32)31-19-22-6-8-23(9-7-22)26-14-16-30(2,3)28-18-25(12-13-27(26)28)35-17-15-21-4-10-24(11-5-21)29(33)34/h4-14,18H,16,19H2,1-3H3,(H,31,32)(H,33,34).

What are the key properties of 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid?

4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid has a molecular weight of 528.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-[4-(acetamidomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid is sourced from PubChem (CID 10075631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).