methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate

C21H25O9P — CID 10479008

IUPACmethyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate
SMILESCOC(=O)c1c(O)cc(OCOCc2ccccc2)cc1CC(=O)CP(=O)(OC)OC
InChIInChI=1S/C21H25O9P/c1-26-21(24)20-16(9-17(22)13-31(25,27-2)28-3)10-18(11-19(20)23)30-14-29-12-15-7-5-4-6-8-15/h4-8,10-11,23H,9,12-14H2,1-3H3
InChIKeyINPRZQIPKKDZTL-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.33
Rot. Bonds12

About methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate

methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate (PubChem CID 10479008) has the molecular formula C21H25O9P and a molecular weight of 452.40 g/mol. Its IUPAC name is methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate
PubChem CID10479008
Molecular FormulaC21H25O9P
Molecular Weight452.40 g/mol
Exact Mass452.12
IUPAC Namemethyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate
SMILESCOC(=O)c1c(O)cc(OCOCc2ccccc2)cc1CC(=O)CP(=O)(OC)OC
InChIInChI=1S/C21H25O9P/c1-26-21(24)20-16(9-17(22)13-31(25,27-2)28-3)10-18(11-19(20)23)30-14-29-12-15-7-5-4-6-8-15/h4-8,10-11,23H,9,12-14H2,1-3H3
InChIKeyINPRZQIPKKDZTL-UHFFFAOYSA-N
XLogP3.33
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate?
The IUPAC name of methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate (CID 10479008) is methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate.
What is the SMILES notation for methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate?
The canonical SMILES for methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate is COC(=O)c1c(O)cc(OCOCc2ccccc2)cc1CC(=O)CP(=O)(OC)OC.
What is the InChIKey of methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate?
The InChIKey is INPRZQIPKKDZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O9P/c1-26-21(24)20-16(9-17(22)13-31(25,27-2)28-3)10-18(11-19(20)23)30-14-29-12-15-7-5-4-6-8-15/h4-8,10-11,23H,9,12-14H2,1-3H3.
What are the key properties of methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate?
methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate has a molecular weight of 452.40 g/mol, XLogP of 3.33, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate is sourced from PubChem (CID 10479008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).