[(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid

C25H31O3P — CID 20658730

IUPAC[(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid
SMILESCc1cc2c(cc1/C=C1\CCc3cc(P(=O)(O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31O3P/c1-16-12-22-23(25(4,5)11-10-24(22,2)3)15-19(16)13-17-6-7-18-14-20(29(26,27)28)8-9-21(17)18/h8-9,12-15H,6-7,10-11H2,1-5H3,(H2,26,27,28)/b17-13+
InChIKeyKNVRGNVUIUZFCP-GHRIWEEISA-N
MW410.49 g/mol
LogP5.63
Rot. Bonds2

About [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid

[(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid (PubChem CID 20658730) has the molecular formula C25H31O3P and a molecular weight of 410.49 g/mol. Its IUPAC name is [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid.

Molecular Properties

Compound Name[(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid
PubChem CID20658730
Molecular FormulaC25H31O3P
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name[(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid
SMILESCc1cc2c(cc1/C=C1\CCc3cc(P(=O)(O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31O3P/c1-16-12-22-23(25(4,5)11-10-24(22,2)3)15-19(16)13-17-6-7-18-14-20(29(26,27)28)8-9-21(17)18/h8-9,12-15H,6-7,10-11H2,1-5H3,(H2,26,27,28)/b17-13+
InChIKeyKNVRGNVUIUZFCP-GHRIWEEISA-N
XLogP5.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid?
The IUPAC name of [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid (CID 20658730) is [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid.
What is the SMILES notation for [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid?
The canonical SMILES for [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid is Cc1cc2c(cc1/C=C1\CCc3cc(P(=O)(O)O)ccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid?
The InChIKey is KNVRGNVUIUZFCP-GHRIWEEISA-N. The full InChI is InChI=1S/C25H31O3P/c1-16-12-22-23(25(4,5)11-10-24(22,2)3)15-19(16)13-17-6-7-18-14-20(29(26,27)28)8-9-21(17)18/h8-9,12-15H,6-7,10-11H2,1-5H3,(H2,26,27,28)/b17-13+.
What are the key properties of [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid?
[(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid has a molecular weight of 410.49 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]-2,3-dihydroinden-5-yl]phosphonic acid is sourced from PubChem (CID 20658730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).