1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride

C20H23Cl4N3O4P2 — CID 174923715

IUPAC1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride
SMILESCC(NOCc1ccccc1)C(=O)P(=O)(Cl)c1ccccc1.Cc1ncc[nH]1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C16H17ClNO3P.C4H6N2.Cl3OP/c1-13(18-21-12-14-8-4-2-5-9-14)16(19)22(17,20)15-10-6-3-7-11-15;1-4-5-2-3-6-4;1-5(2,3)4/h2-11,13,18H,12H2,1H3;2-3H,1H3,(H,5,6);
InChIKeyJHYPLKUEDQSERC-UHFFFAOYSA-N
MW573.18 g/mol
LogP6.99
Rot. Bonds7

About 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride

1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride (PubChem CID 174923715) has the molecular formula C20H23Cl4N3O4P2 and a molecular weight of 573.18 g/mol. Its IUPAC name is 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride.

Molecular Properties

Compound Name1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride
PubChem CID174923715
Molecular FormulaC20H23Cl4N3O4P2
Molecular Weight573.18 g/mol
Exact Mass570.99
IUPAC Name1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride
SMILESCC(NOCc1ccccc1)C(=O)P(=O)(Cl)c1ccccc1.Cc1ncc[nH]1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C16H17ClNO3P.C4H6N2.Cl3OP/c1-13(18-21-12-14-8-4-2-5-9-14)16(19)22(17,20)15-10-6-3-7-11-15;1-4-5-2-3-6-4;1-5(2,3)4/h2-11,13,18H,12H2,1H3;2-3H,1H3,(H,5,6);
InChIKeyJHYPLKUEDQSERC-UHFFFAOYSA-N
XLogP6.99
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.18
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 141239540
chloro-[(2R)-2-(phenylmethoxyamino)propanoyl]oxyphosphinic acid
CID 87646166
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
N,N-dimethyl-1-phenylmethanamine;2-methyl-1H-imidazole
CID 19938699
N-phenyl-2-(phenylmethoxyamino)propanamide
CID 60682905
[chloro(naphthalen-1-yl)phosphoryl] (2S)-2-(phenylmethoxyamino)propanoate
CID 91435902
2-methyl-1H-imidazole;oxalic acid
CID 71442090
N-(2-anilino-2-oxoethyl)-2-(phenylmethoxyamino)propanamide
CID 78066485
1-(phenylmethoxyamino)ethylphosphonous acid
CID 19880141
2-aminoacetic acid;2-methyl-1H-imidazole
CID 126510094
[4-[1-(phenylmethoxyamino)ethyl]phenyl]urea
CID 82712739
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxyamino)propanoyl]amino]propanoic acid
CID 142703988

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride?
The IUPAC name of 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride (CID 174923715) is 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride.
What is the SMILES notation for 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride?
The canonical SMILES for 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride is CC(NOCc1ccccc1)C(=O)P(=O)(Cl)c1ccccc1.Cc1ncc[nH]1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride?
The InChIKey is JHYPLKUEDQSERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClNO3P.C4H6N2.Cl3OP/c1-13(18-21-12-14-8-4-2-5-9-14)16(19)22(17,20)15-10-6-3-7-11-15;1-4-5-2-3-6-4;1-5(2,3)4/h2-11,13,18H,12H2,1H3;2-3H,1H3,(H,5,6);.
What are the key properties of 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride?
1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride has a molecular weight of 573.18 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(phenyl)phosphoryl]-2-(phenylmethoxyamino)propan-1-one;2-methyl-1H-imidazole;phosphoryl trichloride is sourced from PubChem (CID 174923715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).