bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid

C18H19O8P — CID 122372615

IUPACbis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
SMILESCOC(=O)c1ccc(C(O)P(=O)(O)C(O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H19O8P/c1-25-15(19)11-3-7-13(8-4-11)17(21)27(23,24)18(22)14-9-5-12(6-10-14)16(20)26-2/h3-10,17-18,21-22H,1-2H3,(H,23,24)
InChIKeyYODVQSYNYLPSFM-UHFFFAOYSA-N
MW394.32 g/mol
LogP2.21
Rot. Bonds6

About bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid

bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid (PubChem CID 122372615) has the molecular formula C18H19O8P and a molecular weight of 394.32 g/mol. Its IUPAC name is bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid.

Molecular Properties

Compound Namebis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
PubChem CID122372615
Molecular FormulaC18H19O8P
Molecular Weight394.32 g/mol
Exact Mass394.08
IUPAC Namebis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
SMILESCOC(=O)c1ccc(C(O)P(=O)(O)C(O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H19O8P/c1-25-15(19)11-3-7-13(8-4-11)17(21)27(23,24)18(22)14-9-5-12(6-10-14)16(20)26-2/h3-10,17-18,21-22H,1-2H3,(H,23,24)
InChIKeyYODVQSYNYLPSFM-UHFFFAOYSA-N
XLogP2.21
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate
CID 102186420
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 59245023
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883

Frequently Asked Questions

What is the IUPAC name of bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid?
The IUPAC name of bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid (CID 122372615) is bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid.
What is the SMILES notation for bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid?
The canonical SMILES for bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid is COC(=O)c1ccc(C(O)P(=O)(O)C(O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid?
The InChIKey is YODVQSYNYLPSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O8P/c1-25-15(19)11-3-7-13(8-4-11)17(21)27(23,24)18(22)14-9-5-12(6-10-14)16(20)26-2/h3-10,17-18,21-22H,1-2H3,(H,23,24).
What are the key properties of bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid?
bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid has a molecular weight of 394.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid is sourced from PubChem (CID 122372615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).