(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide

C30H30BrO2P — CID 22343760

IUPAC(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide
SMILESCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2c1OC(C)(C)C2.[Br-]
InChIInChI=1S/C30H30O2P.BrH/c1-30(2)21-24-19-23(20-28(31-3)29(24)32-30)22-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-20H,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyKTCUDRGAZFGMRY-UHFFFAOYSA-M
MW533.45 g/mol
LogP2.91
Rot. Bonds6

About (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide

(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide (PubChem CID 22343760) has the molecular formula C30H30BrO2P and a molecular weight of 533.45 g/mol. Its IUPAC name is (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide
PubChem CID22343760
Molecular FormulaC30H30BrO2P
Molecular Weight533.45 g/mol
Exact Mass532.12
IUPAC Name(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide
SMILESCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2c1OC(C)(C)C2.[Br-]
InChIInChI=1S/C30H30O2P.BrH/c1-30(2)21-24-19-23(20-28(31-3)29(24)32-30)22-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-20H,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyKTCUDRGAZFGMRY-UHFFFAOYSA-M
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide?
The IUPAC name of (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide (CID 22343760) is (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide is COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc2c1OC(C)(C)C2.[Br-].
What is the InChIKey of (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide?
The InChIKey is KTCUDRGAZFGMRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30O2P.BrH/c1-30(2)21-24-19-23(20-28(31-3)29(24)32-30)22-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-20H,21-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide?
(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide has a molecular weight of 533.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 22343760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).