methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate

C19H32O8P2 — CID 54425306

IUPACmethyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate
SMILESCCOP(=O)(Cc1ccc(CCC(=O)OC)cc1P(=O)(OCC)OCC)OCC
InChIInChI=1S/C19H32O8P2/c1-6-24-28(21,25-7-2)15-17-12-10-16(11-13-19(20)23-5)14-18(17)29(22,26-8-3)27-9-4/h10,12,14H,6-9,11,13,15H2,1-5H3
InChIKeyWDRBEWAJIDFEPV-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.45
Rot. Bonds14

About methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate

methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate (PubChem CID 54425306) has the molecular formula C19H32O8P2 and a molecular weight of 450.41 g/mol. Its IUPAC name is methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate
PubChem CID54425306
Molecular FormulaC19H32O8P2
Molecular Weight450.41 g/mol
Exact Mass450.16
IUPAC Namemethyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate
SMILESCCOP(=O)(Cc1ccc(CCC(=O)OC)cc1P(=O)(OCC)OCC)OCC
InChIInChI=1S/C19H32O8P2/c1-6-24-28(21,25-7-2)15-17-12-10-16(11-13-19(20)23-5)14-18(17)29(22,26-8-3)27-9-4/h10,12,14H,6-9,11,13,15H2,1-5H3
InChIKeyWDRBEWAJIDFEPV-UHFFFAOYSA-N
XLogP4.45
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate (CID 54425306) is methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate is CCOP(=O)(Cc1ccc(CCC(=O)OC)cc1P(=O)(OCC)OCC)OCC.
What is the InChIKey of methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate?
The InChIKey is WDRBEWAJIDFEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8P2/c1-6-24-28(21,25-7-2)15-17-12-10-16(11-13-19(20)23-5)14-18(17)29(22,26-8-3)27-9-4/h10,12,14H,6-9,11,13,15H2,1-5H3.
What are the key properties of methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate?
methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate has a molecular weight of 450.41 g/mol, XLogP of 4.45, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate is sourced from PubChem (CID 54425306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).