4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol

C26H21O4P — CID 146257718

IUPAC4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol
SMILESCC(c1ccccc1)(c1ccc(O)cc1O)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C26H21O4P/c1-26(18-9-3-2-4-10-18,22-16-15-19(27)17-23(22)28)31(29)25-14-8-6-12-21(25)20-11-5-7-13-24(20)30-31/h2-17,27-28H,1H3
InChIKeyLLXRIZYOEXAMCY-UHFFFAOYSA-N
MW428.42 g/mol
LogP6.02
Rot. Bonds3

About 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol

4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol (PubChem CID 146257718) has the molecular formula C26H21O4P and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol
PubChem CID146257718
Molecular FormulaC26H21O4P
Molecular Weight428.42 g/mol
Exact Mass428.12
IUPAC Name4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol
SMILESCC(c1ccccc1)(c1ccc(O)cc1O)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C26H21O4P/c1-26(18-9-3-2-4-10-18,22-16-15-19(27)17-23(22)28)31(29)25-14-8-6-12-21(25)20-11-5-7-13-24(20)30-31/h2-17,27-28H,1H3
InChIKeyLLXRIZYOEXAMCY-UHFFFAOYSA-N
XLogP6.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol (CID 146257718) is 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol is CC(c1ccccc1)(c1ccc(O)cc1O)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol?
The InChIKey is LLXRIZYOEXAMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21O4P/c1-26(18-9-3-2-4-10-18,22-16-15-19(27)17-23(22)28)31(29)25-14-8-6-12-21(25)20-11-5-7-13-24(20)30-31/h2-17,27-28H,1H3.
What are the key properties of 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol?
4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol has a molecular weight of 428.42 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol is sourced from PubChem (CID 146257718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).