1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene

C14H23O5P — CID 59566341

IUPAC1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene
SMILESCCOC(OCC)c1ccc(CP(=O)(OC)OC)cc1
InChIInChI=1S/C14H23O5P/c1-5-18-14(19-6-2)13-9-7-12(8-10-13)11-20(15,16-3)17-4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyQODSPBNMEJLSMF-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.74
Rot. Bonds9

About 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene

1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene (PubChem CID 59566341) has the molecular formula C14H23O5P and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene
PubChem CID59566341
Molecular FormulaC14H23O5P
Molecular Weight302.31 g/mol
Exact Mass302.13
IUPAC Name1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene
SMILESCCOC(OCC)c1ccc(CP(=O)(OC)OC)cc1
InChIInChI=1S/C14H23O5P/c1-5-18-14(19-6-2)13-9-7-12(8-10-13)11-20(15,16-3)17-4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyQODSPBNMEJLSMF-UHFFFAOYSA-N
XLogP3.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[4-(diethoxymethyl)phenyl]methanol
CID 11063705
1-(bromomethyl)-4-(diethoxymethyl)benzene
CID 639761
2-[4-(diethoxymethyl)phenyl]acetonitrile
CID 170886209
dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate
CID 21265732
CID 175760078
CID 175760078
2-amino-3-[4-(diethoxymethyl)phenyl]propan-1-ol;hydrochloride
CID 170891950
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
1-(diethoxymethyl)-4-(4-heptylphenyl)benzene
CID 146004754
4-(diethoxymethyl)pyridine
CID 15389192
(1R)-1-[4-(diethoxymethyl)phenyl]-2-phenylethanol
CID 125466229
4-(diethoxymethyl)-1-fluoro-2-methoxybenzene
CID 146004738
3-[[4-(diethoxymethyl)phenyl]methyl]pyridine
CID 12882176

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene?
The IUPAC name of 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene (CID 59566341) is 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene?
The canonical SMILES for 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene is CCOC(OCC)c1ccc(CP(=O)(OC)OC)cc1.
What is the InChIKey of 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene?
The InChIKey is QODSPBNMEJLSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O5P/c1-5-18-14(19-6-2)13-9-7-12(8-10-13)11-20(15,16-3)17-4/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene?
1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene has a molecular weight of 302.31 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene is sourced from PubChem (CID 59566341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).