4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid

C30H36O4S — CID 142133059

About 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid

4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid (PubChem CID 142133059) has the molecular formula C30H36O4S and a molecular weight of 492.68 g/mol. Its IUPAC name is 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid
• PubChem CID: 142133059
• Molecular Formula: C30H36O4S
• Molecular Weight: 492.68 g/mol
• Exact Mass: 492.23
• IUPAC Name: 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid
• SMILES: CCC1=C(C)C(C)(C)c2cc(/C=C/c3ccc(C(=O)O)cc3)c(/C=C/S(C)(=O)=O)cc2C(C)(C)C1
• InChI: InChI=1S/C30H36O4S/c1-8-22-19-29(3,4)26-17-25(15-16-35(7,33)34)24(18-27(26)30(5,6)20(22)2)14-11-21-9-12-23(13-10-21)28(31)32/h9-18H,8,19H2,1-7H3,(H,31,32)/b14-11+,16-15+
• InChIKey: YWBYYYWMJDPITI-LPVXAABHSA-N
• XLogP: 7.26
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.68
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid?

The IUPAC name of 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid (CID 142133059) is 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid.

What is the SMILES notation for 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid?

The canonical SMILES for 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid is CCC1=C(C)C(C)(C)c2cc(/C=C/c3ccc(C(=O)O)cc3)c(/C=C/S(C)(=O)=O)cc2C(C)(C)C1.

What is the InChIKey of 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid?

The InChIKey is YWBYYYWMJDPITI-LPVXAABHSA-N. The full InChI is InChI=1S/C30H36O4S/c1-8-22-19-29(3,4)26-17-25(15-16-35(7,33)34)24(18-27(26)30(5,6)20(22)2)14-11-21-9-12-23(13-10-21)28(31)32/h9-18H,8,19H2,1-7H3,(H,31,32)/b14-11+,16-15+.

What are the key properties of 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid?

4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid has a molecular weight of 492.68 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid is sourced from PubChem (CID 142133059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).