4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline

C15H15ClNO6P — CID 59603063

IUPAC4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline
SMILESO=[P@@]1(Oc2ccc(N(O)O)cc2)OCC[C@@H](c2cccc(Cl)c2)O1
InChIInChI=1S/C15H15ClNO6P/c16-12-3-1-2-11(10-12)15-8-9-21-24(20,23-15)22-14-6-4-13(5-7-14)17(18)19/h1-7,10,15,18-19H,8-9H2/t15-,24-/m0/s1
InChIKeyMQGXQSGVZLQBGJ-OWJWWREXSA-N
MW371.71 g/mol
LogP4.59
Rot. Bonds4

About 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline

4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline (PubChem CID 59603063) has the molecular formula C15H15ClNO6P and a molecular weight of 371.71 g/mol. Its IUPAC name is 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline.

Molecular Properties

Compound Name4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline
PubChem CID59603063
Molecular FormulaC15H15ClNO6P
Molecular Weight371.71 g/mol
Exact Mass371.03
IUPAC Name4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline
SMILESO=[P@@]1(Oc2ccc(N(O)O)cc2)OCC[C@@H](c2cccc(Cl)c2)O1
InChIInChI=1S/C15H15ClNO6P/c16-12-3-1-2-11(10-12)15-8-9-21-24(20,23-15)22-14-6-4-13(5-7-14)17(18)19/h1-7,10,15,18-19H,8-9H2/t15-,24-/m0/s1
InChIKeyMQGXQSGVZLQBGJ-OWJWWREXSA-N
XLogP4.59
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline?
The IUPAC name of 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline (CID 59603063) is 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline.
What is the SMILES notation for 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline?
The canonical SMILES for 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline is O=[P@@]1(Oc2ccc(N(O)O)cc2)OCC[C@@H](c2cccc(Cl)c2)O1.
What is the InChIKey of 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline?
The InChIKey is MQGXQSGVZLQBGJ-OWJWWREXSA-N. The full InChI is InChI=1S/C15H15ClNO6P/c16-12-3-1-2-11(10-12)15-8-9-21-24(20,23-15)22-14-6-4-13(5-7-14)17(18)19/h1-7,10,15,18-19H,8-9H2/t15-,24-/m0/s1.
What are the key properties of 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline?
4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline has a molecular weight of 371.71 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline is sourced from PubChem (CID 59603063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).