6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C21H18BrO4P — CID 59523869

IUPAC6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCOc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC)cc1CBr
InChIInChI=1S/C21H18BrO4P/c1-24-18-12-21(19(25-2)11-14(18)13-22)27(23)20-10-6-4-8-16(20)15-7-3-5-9-17(15)26-27/h3-12H,13H2,1-2H3
InChIKeyJEHWKOKUWZYYIX-UHFFFAOYSA-N
MW445.25 g/mol
LogP4.89
Rot. Bonds4

About 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 59523869) has the molecular formula C21H18BrO4P and a molecular weight of 445.25 g/mol. Its IUPAC name is 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID59523869
Molecular FormulaC21H18BrO4P
Molecular Weight445.25 g/mol
Exact Mass444.01
IUPAC Name6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCOc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC)cc1CBr
InChIInChI=1S/C21H18BrO4P/c1-24-18-12-21(19(25-2)11-14(18)13-22)27(23)20-10-6-4-8-16(20)15-7-3-5-9-17(15)26-27/h3-12H,13H2,1-2H3
InChIKeyJEHWKOKUWZYYIX-UHFFFAOYSA-N
XLogP4.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 59523869) is 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is COc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC)cc1CBr.
What is the InChIKey of 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is JEHWKOKUWZYYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrO4P/c1-24-18-12-21(19(25-2)11-14(18)13-22)27(23)20-10-6-4-8-16(20)15-7-3-5-9-17(15)26-27/h3-12H,13H2,1-2H3.
What are the key properties of 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 445.25 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 59523869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).