1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene

C21H29O5P — CID 87704919

IUPAC1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene
SMILESCCOP(=O)(Cc1ccc(Cc2ccc(OCCOC)cc2)cc1)OCC
InChIInChI=1S/C21H29O5P/c1-4-25-27(22,26-5-2)17-20-8-6-18(7-9-20)16-19-10-12-21(13-11-19)24-15-14-23-3/h6-13H,4-5,14-17H2,1-3H3
InChIKeyYLEHKTJBTDMROO-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.07
Rot. Bonds12

About 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene

1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene (PubChem CID 87704919) has the molecular formula C21H29O5P and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene
PubChem CID87704919
Molecular FormulaC21H29O5P
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene
SMILESCCOP(=O)(Cc1ccc(Cc2ccc(OCCOC)cc2)cc1)OCC
InChIInChI=1S/C21H29O5P/c1-4-25-27(22,26-5-2)17-20-8-6-18(7-9-20)16-19-10-12-21(13-11-19)24-15-14-23-3/h6-13H,4-5,14-17H2,1-3H3
InChIKeyYLEHKTJBTDMROO-UHFFFAOYSA-N
XLogP5.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
ethoxy-[[4-[[4-(hydroxymethoxy)phenyl]methyl]phenyl]methyl]phosphinic acid
CID 87671559
4-(diethoxyphosphorylmethyl)-2-[(4-ethoxyphenyl)methyl]phenol
CID 141142563
[4-(diethoxyphosphorylmethyl)phenyl] N-ethylcarbamate
CID 130408458
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
1-(diethoxyphosphorylmethyl)-2-(2-methoxyethoxy)benzene
CID 87175437
1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidine
CID 151551370
2-[4-(3-diethoxyphosphorylpropoxy)phenyl]ethanamine
CID 86678288
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136
[4-(diethoxyphosphorylmethoxy)phenyl]methanol
CID 23257899
1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene
CID 90738647

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene (CID 87704919) is 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene is CCOP(=O)(Cc1ccc(Cc2ccc(OCCOC)cc2)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene?
The InChIKey is YLEHKTJBTDMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O5P/c1-4-25-27(22,26-5-2)17-20-8-6-18(7-9-20)16-19-10-12-21(13-11-19)24-15-14-23-3/h6-13H,4-5,14-17H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene?
1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene has a molecular weight of 392.43 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene is sourced from PubChem (CID 87704919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).