5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde

C28H20FO4P — CID 89229748

IUPAC5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde
SMILESCOc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(C=O)cc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C28H20FO4P/c1-32-26-17-28(21(18-30)16-20(26)13-10-19-11-14-22(29)15-12-19)34(31)27-9-5-3-7-24(27)23-6-2-4-8-25(23)33-34/h2-18H,1H3/b13-10+
InChIKeyQGXSZVDHBHNDPS-JLHYYAGUSA-N
MW470.44 g/mol
LogP6.11
Rot. Bonds5

About 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde

5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde (PubChem CID 89229748) has the molecular formula C28H20FO4P and a molecular weight of 470.44 g/mol. Its IUPAC name is 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde.

Molecular Properties

Compound Name5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde
PubChem CID89229748
Molecular FormulaC28H20FO4P
Molecular Weight470.44 g/mol
Exact Mass470.11
IUPAC Name5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde
SMILESCOc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(C=O)cc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C28H20FO4P/c1-32-26-17-28(21(18-30)16-20(26)13-10-19-11-14-22(29)15-12-19)34(31)27-9-5-3-7-24(27)23-6-2-4-8-25(23)33-34/h2-18H,1H3/b13-10+
InChIKeyQGXSZVDHBHNDPS-JLHYYAGUSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde?
The IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde (CID 89229748) is 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde.
What is the SMILES notation for 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde?
The canonical SMILES for 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde is COc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(C=O)cc1/C=C/c1ccc(F)cc1.
What is the InChIKey of 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde?
The InChIKey is QGXSZVDHBHNDPS-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H20FO4P/c1-32-26-17-28(21(18-30)16-20(26)13-10-19-11-14-22(29)15-12-19)34(31)27-9-5-3-7-24(27)23-6-2-4-8-25(23)33-34/h2-18H,1H3/b13-10+.
What are the key properties of 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde?
5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde has a molecular weight of 470.44 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde is sourced from PubChem (CID 89229748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).