[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid

C23H29O3P — CID 14371698

About [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid

[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid (PubChem CID 14371698) has the molecular formula C23H29O3P and a molecular weight of 384.46 g/mol. Its IUPAC name is [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid
• PubChem CID: 14371698
• Molecular Formula: C23H29O3P
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.19
• IUPAC Name: [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid
• SMILES: C/C(=C\c1ccc(P(=O)(O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C23H29O3P/c1-16(14-17-6-9-19(10-7-17)27(24,25)26)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H2,24,25,26)/b16-14+
• InChIKey: GPDQZBIZNDRLJS-JQIJEIRASA-N
• XLogP: 5.40
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid?

The IUPAC name of [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid (CID 14371698) is [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid.

What is the SMILES notation for [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid?

The canonical SMILES for [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid is C/C(=C\c1ccc(P(=O)(O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid?

The InChIKey is GPDQZBIZNDRLJS-JQIJEIRASA-N. The full InChI is InChI=1S/C23H29O3P/c1-16(14-17-6-9-19(10-7-17)27(24,25)26)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H2,24,25,26)/b16-14+.

What are the key properties of [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid?

[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid has a molecular weight of 384.46 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid is sourced from PubChem (CID 14371698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).