5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C33H36O2 — CID 169239629

About 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239629) has the molecular formula C33H36O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239629
• Molecular Formula: C33H36O2
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.27
• IUPAC Name: 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: CCC(=Cc1ccc(C2=C(c3ccc(C)c(C)c3C)CCCc3cc(C(=O)O)ccc32)cc1)CC
• InChI: InChI=1S/C33H36O2/c1-6-24(7-2)19-25-12-14-26(15-13-25)32-30-18-16-28(33(34)35)20-27(30)9-8-10-31(32)29-17-11-21(3)22(4)23(29)5/h11-20H,6-10H2,1-5H3,(H,34,35)
• InChIKey: SSPUXLPZFMLXQM-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239629) is 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is CCC(=Cc1ccc(C2=C(c3ccc(C)c(C)c3C)CCCc3cc(C(=O)O)ccc32)cc1)CC.

What is the InChIKey of 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is SSPUXLPZFMLXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O2/c1-6-24(7-2)19-25-12-14-26(15-13-25)32-30-18-16-28(33(34)35)20-27(30)9-8-10-31(32)29-17-11-21(3)22(4)23(29)5/h11-20H,6-10H2,1-5H3,(H,34,35).

What are the key properties of 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 464.65 g/mol, XLogP of 8.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).