[(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene

C16H16ClO3P — CID 15833901

IUPAC[(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene
SMILESCOP(=O)(OC)/C(=C(/Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16ClO3P/c1-19-21(18,20-2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3/b16-15+
InChIKeyOIIGAINZJQXOCR-FOCLMDBBSA-N
MW322.73 g/mol
LogP5.24
Rot. Bonds5

About [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene

[(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene (PubChem CID 15833901) has the molecular formula C16H16ClO3P and a molecular weight of 322.73 g/mol. Its IUPAC name is [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene
PubChem CID15833901
Molecular FormulaC16H16ClO3P
Molecular Weight322.73 g/mol
Exact Mass322.05
IUPAC Name[(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene
SMILESCOP(=O)(OC)/C(=C(/Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16ClO3P/c1-19-21(18,20-2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3/b16-15+
InChIKeyOIIGAINZJQXOCR-FOCLMDBBSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.73
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene?
The IUPAC name of [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene (CID 15833901) is [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene.
What is the SMILES notation for [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene?
The canonical SMILES for [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene is COP(=O)(OC)/C(=C(/Cl)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene?
The InChIKey is OIIGAINZJQXOCR-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H16ClO3P/c1-19-21(18,20-2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3/b16-15+.
What are the key properties of [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene?
[(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene has a molecular weight of 322.73 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene is sourced from PubChem (CID 15833901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).