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

C28H22FO4P — CID 59523811

IUPAC6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCOc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC)cc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C28H22FO4P/c1-31-25-18-28(26(32-2)17-20(25)14-11-19-12-15-21(29)16-13-19)34(30)27-10-6-4-8-23(27)22-7-3-5-9-24(22)33-34/h3-18H,1-2H3/b14-11+
InChIKeyLPRTVIHWKAFMIB-SDNWHVSQSA-N
MW472.45 g/mol
LogP6.30
Rot. Bonds5

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

6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 59523811) has the molecular formula C28H22FO4P and a molecular weight of 472.45 g/mol. Its IUPAC name is 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID59523811
Molecular FormulaC28H22FO4P
Molecular Weight472.45 g/mol
Exact Mass472.12
IUPAC Name6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCOc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC)cc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C28H22FO4P/c1-31-25-18-28(26(32-2)17-20(25)14-11-19-12-15-21(29)16-13-19)34(30)27-10-6-4-8-23(27)22-7-3-5-9-24(22)33-34/h3-18H,1-2H3/b14-11+
InChIKeyLPRTVIHWKAFMIB-SDNWHVSQSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 59523811) is 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is COc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC)cc1/C=C/c1ccc(F)cc1.
What is the InChIKey of 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is LPRTVIHWKAFMIB-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H22FO4P/c1-31-25-18-28(26(32-2)17-20(25)14-11-19-12-15-21(29)16-13-19)34(30)27-10-6-4-8-23(27)22-7-3-5-9-24(22)33-34/h3-18H,1-2H3/b14-11+.
What are the key properties of 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 472.45 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 59523811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).