(3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate

C17H25BrO3P- — CID 141022955

IUPAC(3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate
SMILESCOc1ccc(Br)c(OC)c1/C([O-])=P/CC(C)CC(C)(C)C
InChIInChI=1S/C17H26BrO3P/c1-11(9-17(2,3)4)10-22-16(19)14-13(20-5)8-7-12(18)15(14)21-6/h7-8,11,19H,9-10H2,1-6H3/p-1
InChIKeyOWFHDSJDHWRWHT-UHFFFAOYSA-M
MW388.26 g/mol
LogP4.32
Rot. Bonds6

About (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate

(3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate (PubChem CID 141022955) has the molecular formula C17H25BrO3P- and a molecular weight of 388.26 g/mol. Its IUPAC name is (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate.

Molecular Properties

Compound Name(3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate
PubChem CID141022955
Molecular FormulaC17H25BrO3P-
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name(3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate
SMILESCOc1ccc(Br)c(OC)c1/C([O-])=P/CC(C)CC(C)(C)C
InChIInChI=1S/C17H26BrO3P/c1-11(9-17(2,3)4)10-22-16(19)14-13(20-5)8-7-12(18)15(14)21-6/h7-8,11,19H,9-10H2,1-6H3/p-1
InChIKeyOWFHDSJDHWRWHT-UHFFFAOYSA-M
XLogP4.32
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate?
The IUPAC name of (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate (CID 141022955) is (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate.
What is the SMILES notation for (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate?
The canonical SMILES for (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate is COc1ccc(Br)c(OC)c1/C([O-])=P/CC(C)CC(C)(C)C.
What is the InChIKey of (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate?
The InChIKey is OWFHDSJDHWRWHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26BrO3P/c1-11(9-17(2,3)4)10-22-16(19)14-13(20-5)8-7-12(18)15(14)21-6/h7-8,11,19H,9-10H2,1-6H3/p-1.
What are the key properties of (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate?
(3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate has a molecular weight of 388.26 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-dimethoxyphenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate is sourced from PubChem (CID 141022955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).