1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene

C12H16ClO3P — CID 11778123

IUPAC1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene
SMILESCCOP(=O)(/C=C/c1ccc(Cl)cc1)OCC
InChIInChI=1S/C12H16ClO3P/c1-3-15-17(14,16-4-2)10-9-11-5-7-12(13)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+
InChIKeySWYVCFGKNSHNDR-MDZDMXLPSA-N
MW274.68 g/mol
LogP4.58
Rot. Bonds6

About 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene

1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene (PubChem CID 11778123) has the molecular formula C12H16ClO3P and a molecular weight of 274.68 g/mol. Its IUPAC name is 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene
PubChem CID11778123
Molecular FormulaC12H16ClO3P
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Name1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene
SMILESCCOP(=O)(/C=C/c1ccc(Cl)cc1)OCC
InChIInChI=1S/C12H16ClO3P/c1-3-15-17(14,16-4-2)10-9-11-5-7-12(13)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+
InChIKeySWYVCFGKNSHNDR-MDZDMXLPSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene?
The IUPAC name of 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene (CID 11778123) is 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene.
What is the SMILES notation for 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene?
The canonical SMILES for 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene is CCOP(=O)(/C=C/c1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene?
The InChIKey is SWYVCFGKNSHNDR-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H16ClO3P/c1-3-15-17(14,16-4-2)10-9-11-5-7-12(13)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+.
What are the key properties of 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene?
1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene has a molecular weight of 274.68 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-2-diethoxyphosphorylethenyl]benzene is sourced from PubChem (CID 11778123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).