4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol

C21H26BrO3P — CID 156555596

IUPAC4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol
SMILESCCOPCOc1cc(Br)c2c(c1)CCC2c1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H26BrO3P/c1-4-25-26-12-24-16-9-15-5-7-17(21(15)19(22)11-16)14-6-8-20(23)18(10-14)13(2)3/h6,8-11,13,17,23,26H,4-5,7,12H2,1-3H3
InChIKeyUMVIZZWADWFUET-UHFFFAOYSA-N
MW437.31 g/mol
LogP6.32
Rot. Bonds7

About 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol

4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol (PubChem CID 156555596) has the molecular formula C21H26BrO3P and a molecular weight of 437.31 g/mol. Its IUPAC name is 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol
PubChem CID156555596
Molecular FormulaC21H26BrO3P
Molecular Weight437.31 g/mol
Exact Mass436.08
IUPAC Name4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol
SMILESCCOPCOc1cc(Br)c2c(c1)CCC2c1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H26BrO3P/c1-4-25-26-12-24-16-9-15-5-7-17(21(15)19(22)11-16)14-6-8-20(23)18(10-14)13(2)3/h6,8-11,13,17,23,26H,4-5,7,12H2,1-3H3
InChIKeyUMVIZZWADWFUET-UHFFFAOYSA-N
XLogP6.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.31
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol?
The IUPAC name of 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol (CID 156555596) is 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol?
The canonical SMILES for 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol is CCOPCOc1cc(Br)c2c(c1)CCC2c1ccc(O)c(C(C)C)c1.
What is the InChIKey of 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol?
The InChIKey is UMVIZZWADWFUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrO3P/c1-4-25-26-12-24-16-9-15-5-7-17(21(15)19(22)11-16)14-6-8-20(23)18(10-14)13(2)3/h6,8-11,13,17,23,26H,4-5,7,12H2,1-3H3.
What are the key properties of 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol?
4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol has a molecular weight of 437.31 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-5-(ethoxyphosphanylmethoxy)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol is sourced from PubChem (CID 156555596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).