[4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid

C23H30NO6P — CID 123427856

IUPAC[4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid
SMILESCCCOC(=O)CNC(=O)c1cc(Cc2c(C)cc(CP(C)(=O)O)cc2C)ccc1O
InChIInChI=1S/C23H30NO6P/c1-5-8-30-22(26)13-24-23(27)20-12-17(6-7-21(20)25)11-19-15(2)9-18(10-16(19)3)14-31(4,28)29/h6-7,9-10,12,25H,5,8,11,13-14H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyGNINJRJDJXDCFN-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.68
Rot. Bonds9

About [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid

[4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid (PubChem CID 123427856) has the molecular formula C23H30NO6P and a molecular weight of 447.47 g/mol. Its IUPAC name is [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid
PubChem CID123427856
Molecular FormulaC23H30NO6P
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name[4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid
SMILESCCCOC(=O)CNC(=O)c1cc(Cc2c(C)cc(CP(C)(=O)O)cc2C)ccc1O
InChIInChI=1S/C23H30NO6P/c1-5-8-30-22(26)13-24-23(27)20-12-17(6-7-21(20)25)11-19-15(2)9-18(10-16(19)3)14-31(4,28)29/h6-7,9-10,12,25H,5,8,11,13-14H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyGNINJRJDJXDCFN-UHFFFAOYSA-N
XLogP3.68
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.68
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 [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid?
The IUPAC name of [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid (CID 123427856) is [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid.
What is the SMILES notation for [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid?
The canonical SMILES for [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid is CCCOC(=O)CNC(=O)c1cc(Cc2c(C)cc(CP(C)(=O)O)cc2C)ccc1O.
What is the InChIKey of [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid?
The InChIKey is GNINJRJDJXDCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO6P/c1-5-8-30-22(26)13-24-23(27)20-12-17(6-7-21(20)25)11-19-15(2)9-18(10-16(19)3)14-31(4,28)29/h6-7,9-10,12,25H,5,8,11,13-14H2,1-4H3,(H,24,27)(H,28,29).
What are the key properties of [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid?
[4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid has a molecular weight of 447.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-hydroxy-3-[(2-oxo-2-propoxyethyl)carbamoyl]phenyl]methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid is sourced from PubChem (CID 123427856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).