3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid

C21H26NO6P — CID 67676849

IUPAC3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CP(=O)(O)CC2CNC(Cc3cccc(C(=O)O)c3)CO2)cc1
InChIInChI=1S/C21H26NO6P/c1-27-19-7-5-15(6-8-19)13-29(25,26)14-20-11-22-18(12-28-20)10-16-3-2-4-17(9-16)21(23)24/h2-9,18,20,22H,10-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyJGWXSDIZGIMXJO-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.76
Rot. Bonds8

About 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid

3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid (PubChem CID 67676849) has the molecular formula C21H26NO6P and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
PubChem CID67676849
Molecular FormulaC21H26NO6P
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Name3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CP(=O)(O)CC2CNC(Cc3cccc(C(=O)O)c3)CO2)cc1
InChIInChI=1S/C21H26NO6P/c1-27-19-7-5-15(6-8-19)13-29(25,26)14-20-11-22-18(12-28-20)10-16-3-2-4-17(9-16)21(23)24/h2-9,18,20,22H,10-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyJGWXSDIZGIMXJO-UHFFFAOYSA-N
XLogP2.76
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid (CID 67676849) is 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid is COc1ccc(CP(=O)(O)CC2CNC(Cc3cccc(C(=O)O)c3)CO2)cc1.
What is the InChIKey of 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The InChIKey is JGWXSDIZGIMXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO6P/c1-27-19-7-5-15(6-8-19)13-29(25,26)14-20-11-22-18(12-28-20)10-16-3-2-4-17(9-16)21(23)24/h2-9,18,20,22H,10-14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid has a molecular weight of 419.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 67676849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).