N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide

C21H19N2O4P — CID 3077822

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
SMILESO=C(CP(=O)(c1ccccc1)c1ccccc1)NN=Cc1ccc(O)cc1O
InChIInChI=1S/C21H19N2O4P/c24-17-12-11-16(20(25)13-17)14-22-23-21(26)15-28(27,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,24-25H,15H2,(H,23,26)
InChIKeyPFBILROIXJJFLK-UHFFFAOYSA-N
MW394.37 g/mol
LogP2.56
Rot. Bonds6

About N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide

N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide (PubChem CID 3077822) has the molecular formula C21H19N2O4P and a molecular weight of 394.37 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
PubChem CID3077822
Molecular FormulaC21H19N2O4P
Molecular Weight394.37 g/mol
Exact Mass394.11
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
SMILESO=C(CP(=O)(c1ccccc1)c1ccccc1)NN=Cc1ccc(O)cc1O
InChIInChI=1S/C21H19N2O4P/c24-17-12-11-16(20(25)13-17)14-22-23-21(26)15-28(27,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,24-25H,15H2,(H,23,26)
InChIKeyPFBILROIXJJFLK-UHFFFAOYSA-N
XLogP2.56
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide (CID 3077822) is N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide is O=C(CP(=O)(c1ccccc1)c1ccccc1)NN=Cc1ccc(O)cc1O.
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide?
The InChIKey is PFBILROIXJJFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O4P/c24-17-12-11-16(20(25)13-17)14-22-23-21(26)15-28(27,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,24-25H,15H2,(H,23,26).
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide?
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide has a molecular weight of 394.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide is sourced from PubChem (CID 3077822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).