2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C28H26BrO4P — CID 166530663

IUPAC2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C28H26BrO4P/c1-20-24(26(31)28(33-3)27(32-2)25(20)30)19-34(29,21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19H2,1-3H3
InChIKeySZSZEMOYPUTDOC-UHFFFAOYSA-N
MW537.39 g/mol
LogP4.80
Rot. Bonds7

About 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 166530663) has the molecular formula C28H26BrO4P and a molecular weight of 537.39 g/mol. Its IUPAC name is 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID166530663
Molecular FormulaC28H26BrO4P
Molecular Weight537.39 g/mol
Exact Mass536.08
IUPAC Name2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C28H26BrO4P/c1-20-24(26(31)28(33-3)27(32-2)25(20)30)19-34(29,21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19H2,1-3H3
InChIKeySZSZEMOYPUTDOC-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 166530663) is 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SZSZEMOYPUTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrO4P/c1-20-24(26(31)28(33-3)27(32-2)25(20)30)19-34(29,21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19H2,1-3H3.
What are the key properties of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 537.39 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 166530663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).