ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate

C20H26NO7P — CID 21210882

IUPACethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc(O)cc2O)P(=O)(OCC)OCC)cc1
InChIInChI=1S/C20H26NO7P/c1-4-26-20(24)14-7-9-15(10-8-14)21-19(29(25,27-5-2)28-6-3)17-12-11-16(22)13-18(17)23/h7-13,19,21-23H,4-6H2,1-3H3
InChIKeyVKMAPZOMJXQPAL-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.65
Rot. Bonds10

About ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate

ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate (PubChem CID 21210882) has the molecular formula C20H26NO7P and a molecular weight of 423.40 g/mol. Its IUPAC name is ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate
PubChem CID21210882
Molecular FormulaC20H26NO7P
Molecular Weight423.40 g/mol
Exact Mass423.14
IUPAC Nameethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc(O)cc2O)P(=O)(OCC)OCC)cc1
InChIInChI=1S/C20H26NO7P/c1-4-26-20(24)14-7-9-15(10-8-14)21-19(29(25,27-5-2)28-6-3)17-12-11-16(22)13-18(17)23/h7-13,19,21-23H,4-6H2,1-3H3
InChIKeyVKMAPZOMJXQPAL-UHFFFAOYSA-N
XLogP4.65
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43321585
Methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate
CID 59119466
(7-Hydroxy-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 5636055
Alpha-(4-ethoxycarbonylanilino)-P-cresol
CID 4346788
Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, isopropyl ester
CID 386093
Ethyl 4-[(2-hydroxy-4-methoxy-benzoyl)amino]benzoate
CID 5274055
4-({[4-(Heptyloxy)phenyl]methyl}amino)benzoic acid
CID 13079687
Benzoic acid, 4-((phenylphosphonomethyl)amino)-, 1-ethyl ester
CID 3075471
Ethyl 4-[(2-hydroxybenzyl)amino]benzoate
CID 5077827
1-Isopropyl-2-methylpropyl 4-((2,5-dihydroxybenzyl)amino)benzoate
CID 387217
Methyl 3-fluoro-4-(((2-hydroxyphenyl)methyl)amino)benzoate
CID 71300236
Ethyl4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate
CID 2980668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate (CID 21210882) is ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(NC(c2ccc(O)cc2O)P(=O)(OCC)OCC)cc1.
What is the InChIKey of ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate?
The InChIKey is VKMAPZOMJXQPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO7P/c1-4-26-20(24)14-7-9-15(10-8-14)21-19(29(25,27-5-2)28-6-3)17-12-11-16(22)13-18(17)23/h7-13,19,21-23H,4-6H2,1-3H3.
What are the key properties of ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate?
ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate has a molecular weight of 423.40 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate is sourced from PubChem (CID 21210882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).