4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C28H32N2O2S — CID 74058402

About 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 74058402) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
• PubChem CID: 74058402
• Molecular Formula: C28H32N2O2S
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.22
• IUPAC Name: 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
• SMILES: Cn1ccnc1SCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H32N2O2S/c1-27(2)12-13-28(3,4)24-17-22(18-33-26-29-14-15-30(26)5)21(16-23(24)27)11-8-19-6-9-20(10-7-19)25(31)32/h6-11,14-17H,12-13,18H2,1-5H3,(H,31,32)
• InChIKey: DVDAMEGVSITHAZ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The IUPAC name of 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 74058402) is 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

What is the SMILES notation for 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The canonical SMILES for 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is Cn1ccnc1SCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The InChIKey is DVDAMEGVSITHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-27(2)12-13-28(3,4)24-17-22(18-33-26-29-14-15-30(26)5)21(16-23(24)27)11-8-19-6-9-20(10-7-19)25(31)32/h6-11,14-17H,12-13,18H2,1-5H3,(H,31,32).

What are the key properties of 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 460.64 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5,5,8,8-tetramethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 74058402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).