chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid

C18H21ClNO6P — CID 88548285

IUPACchloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid
SMILESCOc1ccc([C@](OCc2ccccc2)(C(=O)OP(=O)(O)Cl)N(C)C)cc1
InChIInChI=1S/C18H21ClNO6P/c1-20(2)18(17(21)26-27(19,22)23,15-9-11-16(24-3)12-10-15)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyIKQNWYFGEACOBZ-SFHVURJKSA-N
MW413.79 g/mol
LogP3.51
Rot. Bonds8

About chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid

chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid (PubChem CID 88548285) has the molecular formula C18H21ClNO6P and a molecular weight of 413.79 g/mol. Its IUPAC name is chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid.

Molecular Properties

Compound Namechloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid
PubChem CID88548285
Molecular FormulaC18H21ClNO6P
Molecular Weight413.79 g/mol
Exact Mass413.08
IUPAC Namechloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid
SMILESCOc1ccc([C@](OCc2ccccc2)(C(=O)OP(=O)(O)Cl)N(C)C)cc1
InChIInChI=1S/C18H21ClNO6P/c1-20(2)18(17(21)26-27(19,22)23,15-9-11-16(24-3)12-10-15)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyIKQNWYFGEACOBZ-SFHVURJKSA-N
XLogP3.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid
CID 88548153
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
chloro-[(2R)-2-(phenylmethoxyamino)propanoyl]oxyphosphinic acid
CID 87646166
(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid
CID 93297247
(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate
CID 10894477
[2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate
CID 175040335
(4-methoxyphenyl)phosphonic acid;phenylmethanamine
CID 44889970
(4-methoxyphenyl)methoxy-methylphosphinic acid
CID 18801166
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
benzyl (2S)-4-amino-2-[(4-methoxybenzoyl)amino]-4-oxobutanoate
CID 132580689
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213

Frequently Asked Questions

What is the IUPAC name of chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid?
The IUPAC name of chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid (CID 88548285) is chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid.
What is the SMILES notation for chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid?
The canonical SMILES for chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid is COc1ccc([C@](OCc2ccccc2)(C(=O)OP(=O)(O)Cl)N(C)C)cc1.
What is the InChIKey of chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid?
The InChIKey is IKQNWYFGEACOBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21ClNO6P/c1-20(2)18(17(21)26-27(19,22)23,15-9-11-16(24-3)12-10-15)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid?
chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid has a molecular weight of 413.79 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid is sourced from PubChem (CID 88548285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).