[1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate

C12H18ClO6P — CID 102006009

IUPAC[1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate
SMILESCOc1ccccc1OCC(CCl)OP(=O)(OC)OC
InChIInChI=1S/C12H18ClO6P/c1-15-11-6-4-5-7-12(11)18-9-10(8-13)19-20(14,16-2)17-3/h4-7,10H,8-9H2,1-3H3
InChIKeyGQUWOKYVIFSKFE-UHFFFAOYSA-N
MW324.70 g/mol
LogP3.10
Rot. Bonds9

About [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate

[1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate (PubChem CID 102006009) has the molecular formula C12H18ClO6P and a molecular weight of 324.70 g/mol. Its IUPAC name is [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate.

Molecular Properties

Compound Name[1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate
PubChem CID102006009
Molecular FormulaC12H18ClO6P
Molecular Weight324.70 g/mol
Exact Mass324.05
IUPAC Name[1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate
SMILESCOc1ccccc1OCC(CCl)OP(=O)(OC)OC
InChIInChI=1S/C12H18ClO6P/c1-15-11-6-4-5-7-12(11)18-9-10(8-13)19-20(14,16-2)17-3/h4-7,10H,8-9H2,1-3H3
InChIKeyGQUWOKYVIFSKFE-UHFFFAOYSA-N
XLogP3.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate?
The IUPAC name of [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate (CID 102006009) is [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate.
What is the SMILES notation for [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate?
The canonical SMILES for [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate is COc1ccccc1OCC(CCl)OP(=O)(OC)OC.
What is the InChIKey of [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate?
The InChIKey is GQUWOKYVIFSKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClO6P/c1-15-11-6-4-5-7-12(11)18-9-10(8-13)19-20(14,16-2)17-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate?
[1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate has a molecular weight of 324.70 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(2-methoxyphenoxy)propan-2-yl] dimethyl phosphate is sourced from PubChem (CID 102006009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).