1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene

C15H25O7P — CID 11416757

IUPAC1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene
SMILESCCOP(=O)(Cc1cc(OCOC)cc(OCOC)c1)OCC
InChIInChI=1S/C15H25O7P/c1-5-21-23(16,22-6-2)10-13-7-14(19-11-17-3)9-15(8-13)20-12-18-4/h7-9H,5-6,10-12H2,1-4H3
InChIKeyOVCRCNYKYRXOIC-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.42
Rot. Bonds12

About 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene

1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene (PubChem CID 11416757) has the molecular formula C15H25O7P and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene
PubChem CID11416757
Molecular FormulaC15H25O7P
Molecular Weight348.33 g/mol
Exact Mass348.13
IUPAC Name1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene
SMILESCCOP(=O)(Cc1cc(OCOC)cc(OCOC)c1)OCC
InChIInChI=1S/C15H25O7P/c1-5-21-23(16,22-6-2)10-13-7-14(19-11-17-3)9-15(8-13)20-12-18-4/h7-9H,5-6,10-12H2,1-4H3
InChIKeyOVCRCNYKYRXOIC-UHFFFAOYSA-N
XLogP3.42
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene (CID 11416757) is 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene is CCOP(=O)(Cc1cc(OCOC)cc(OCOC)c1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene?
The InChIKey is OVCRCNYKYRXOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O7P/c1-5-21-23(16,22-6-2)10-13-7-14(19-11-17-3)9-15(8-13)20-12-18-4/h7-9H,5-6,10-12H2,1-4H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene?
1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene has a molecular weight of 348.33 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-3,5-bis(methoxymethoxy)benzene is sourced from PubChem (CID 11416757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).