2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol

C21H29O4P — CID 86620240

IUPAC2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol
SMILESCCOP(=O)(CCc1cc(Cc2ccc(CC)cc2)ccc1O)OCC
InChIInChI=1S/C21H29O4P/c1-4-17-7-9-18(10-8-17)15-19-11-12-21(22)20(16-19)13-14-26(23,24-5-2)25-6-3/h7-12,16,22H,4-6,13-15H2,1-3H3
InChIKeyNSSFWZUHSKWEQH-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.35
Rot. Bonds10

About 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol

2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol (PubChem CID 86620240) has the molecular formula C21H29O4P and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol.

Molecular Properties

Compound Name2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol
PubChem CID86620240
Molecular FormulaC21H29O4P
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol
SMILESCCOP(=O)(CCc1cc(Cc2ccc(CC)cc2)ccc1O)OCC
InChIInChI=1S/C21H29O4P/c1-4-17-7-9-18(10-8-17)15-19-11-12-21(22)20(16-19)13-14-26(23,24-5-2)25-6-3/h7-12,16,22H,4-6,13-15H2,1-3H3
InChIKeyNSSFWZUHSKWEQH-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-diethylphosphanylethyl)-4-[(4-ethylphenyl)methyl]phenol
CID 174539786
4-(diethoxyphosphorylmethyl)-2-[(4-ethoxyphenyl)methyl]phenol
CID 141142563
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
3-diethoxyphosphoryl-1-(4-ethylphenyl)propan-1-one
CID 15273785
2-(ethoxymethyl)-4-[(4-hydroxyphenyl)methyl]phenol
CID 155543166
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
2-diethoxyphosphorylethylbenzene
CID 3448525
2-[[ethyl(methyl)amino]methyl]-4-[[3-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]methyl]phenol
CID 163931349
5-[(4-ethylphenyl)methyl]-2-methylphenol
CID 54074755
1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene
CID 139552653
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
4-(2-diethoxyphosphorylethyl)-N,N-diphenylaniline
CID 170420991

Frequently Asked Questions

What is the IUPAC name of 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol?
The IUPAC name of 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol (CID 86620240) is 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol.
What is the SMILES notation for 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol?
The canonical SMILES for 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol is CCOP(=O)(CCc1cc(Cc2ccc(CC)cc2)ccc1O)OCC.
What is the InChIKey of 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol?
The InChIKey is NSSFWZUHSKWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O4P/c1-4-17-7-9-18(10-8-17)15-19-11-12-21(22)20(16-19)13-14-26(23,24-5-2)25-6-3/h7-12,16,22H,4-6,13-15H2,1-3H3.
What are the key properties of 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol?
2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol has a molecular weight of 376.43 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphorylethyl)-4-[(4-ethylphenyl)methyl]phenol is sourced from PubChem (CID 86620240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).