[dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate

C22H27Cl2O6P — CID 15833235

IUPAC[dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCCCOP(=O)(OCCC)C(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C22H27Cl2O6P/c1-4-13-27-31(26,28-14-5-2)22(17-9-7-6-8-10-17)30-21(25)16(3)29-20-12-11-18(23)15-19(20)24/h6-12,15-16,22H,4-5,13-14H2,1-3H3
InChIKeyUKLVAAWYYYPOJB-UHFFFAOYSA-N
MW489.33 g/mol
LogP7.05
Rot. Bonds12

About [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate

[dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 15833235) has the molecular formula C22H27Cl2O6P and a molecular weight of 489.33 g/mol. Its IUPAC name is [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate
PubChem CID15833235
Molecular FormulaC22H27Cl2O6P
Molecular Weight489.33 g/mol
Exact Mass488.09
IUPAC Name[dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCCCOP(=O)(OCCC)C(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C22H27Cl2O6P/c1-4-13-27-31(26,28-14-5-2)22(17-9-7-6-8-10-17)30-21(25)16(3)29-20-12-11-18(23)15-19(20)24/h6-12,15-16,22H,4-5,13-14H2,1-3H3
InChIKeyUKLVAAWYYYPOJB-UHFFFAOYSA-N
XLogP7.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.33
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate (CID 15833235) is [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate is CCCOP(=O)(OCCC)C(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is UKLVAAWYYYPOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2O6P/c1-4-13-27-31(26,28-14-5-2)22(17-9-7-6-8-10-17)30-21(25)16(3)29-20-12-11-18(23)15-19(20)24/h6-12,15-16,22H,4-5,13-14H2,1-3H3.
What are the key properties of [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate?
[dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 489.33 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 15833235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).