methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate

C23H23O6P — CID 102186420

IUPACmethyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)P(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C23H23O6P/c1-27-22(24)20-12-14-21(15-13-20)23(25)30(26,28-16-18-8-4-2-5-9-18)29-17-19-10-6-3-7-11-19/h2-15,23,25H,16-17H2,1H3
InChIKeyWNPPLJDGTGDZMP-UHFFFAOYSA-N
MW426.41 g/mol
LogP5.09
Rot. Bonds9

About methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate

methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate (PubChem CID 102186420) has the molecular formula C23H23O6P and a molecular weight of 426.41 g/mol. Its IUPAC name is methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate
PubChem CID102186420
Molecular FormulaC23H23O6P
Molecular Weight426.41 g/mol
Exact Mass426.12
IUPAC Namemethyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)P(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C23H23O6P/c1-27-22(24)20-12-14-21(15-13-20)23(25)30(26,28-16-18-8-4-2-5-9-18)29-17-19-10-6-3-7-11-19/h2-15,23,25H,16-17H2,1H3
InChIKeyWNPPLJDGTGDZMP-UHFFFAOYSA-N
XLogP5.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(phenylmethoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol
CID 102186412
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
CID 122372615
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-[bis(phenylmethoxy)methoxy]benzoate
CID 142638924
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
CID 89207897
benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 15229651
methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
CID 146163527
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
CID 86760570
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate?
The IUPAC name of methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate (CID 102186420) is methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate.
What is the SMILES notation for methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate?
The canonical SMILES for methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate is COC(=O)c1ccc(C(O)P(=O)(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate?
The InChIKey is WNPPLJDGTGDZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O6P/c1-27-22(24)20-12-14-21(15-13-20)23(25)30(26,28-16-18-8-4-2-5-9-18)29-17-19-10-6-3-7-11-19/h2-15,23,25H,16-17H2,1H3.
What are the key properties of methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate?
methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate has a molecular weight of 426.41 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate is sourced from PubChem (CID 102186420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).