1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene

C16H18ClO3P — CID 72735309

IUPAC1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene
SMILESCOP(=O)(Cc1cc(C)ccc1-c1ccc(Cl)cc1)OC
InChIInChI=1S/C16H18ClO3P/c1-12-4-9-16(13-5-7-15(17)8-6-13)14(10-12)11-21(18,19-2)20-3/h4-10H,11H2,1-3H3
InChIKeyXZFZJTGDVYAKQM-UHFFFAOYSA-N
MW324.74 g/mol
LogP5.30
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene

1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene (PubChem CID 72735309) has the molecular formula C16H18ClO3P and a molecular weight of 324.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene
PubChem CID72735309
Molecular FormulaC16H18ClO3P
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene
SMILESCOP(=O)(Cc1cc(C)ccc1-c1ccc(Cl)cc1)OC
InChIInChI=1S/C16H18ClO3P/c1-12-4-9-16(13-5-7-15(17)8-6-13)14(10-12)11-21(18,19-2)20-3/h4-10H,11H2,1-3H3
InChIKeyXZFZJTGDVYAKQM-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.74
LogP ≤ 55.30
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-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene?
The IUPAC name of 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene (CID 72735309) is 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene?
The canonical SMILES for 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene is COP(=O)(Cc1cc(C)ccc1-c1ccc(Cl)cc1)OC.
What is the InChIKey of 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene?
The InChIKey is XZFZJTGDVYAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClO3P/c1-12-4-9-16(13-5-7-15(17)8-6-13)14(10-12)11-21(18,19-2)20-3/h4-10H,11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene?
1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene has a molecular weight of 324.74 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(dimethoxyphosphorylmethyl)-4-methylbenzene is sourced from PubChem (CID 72735309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).