4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol

C17H19ClNO4P — CID 26722672

IUPAC4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol
SMILESC[C@@H]1CCO[P@](=O)([C@@H](Nc2ccc(Cl)cc2)c2ccc(O)cc2)O1
InChIInChI=1S/C17H19ClNO4P/c1-12-10-11-22-24(21,23-12)17(13-2-8-16(20)9-3-13)19-15-6-4-14(18)5-7-15/h2-9,12,17,19-20H,10-11H2,1H3/t12-,17-,24-/m1/s1
InChIKeyHYYAJLCSNVTTHM-GPCNDRGHSA-N
MW367.77 g/mol
LogP5.17
Rot. Bonds4

About 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol

4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol (PubChem CID 26722672) has the molecular formula C17H19ClNO4P and a molecular weight of 367.77 g/mol. Its IUPAC name is 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol
PubChem CID26722672
Molecular FormulaC17H19ClNO4P
Molecular Weight367.77 g/mol
Exact Mass367.07
IUPAC Name4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol
SMILESC[C@@H]1CCO[P@](=O)([C@@H](Nc2ccc(Cl)cc2)c2ccc(O)cc2)O1
InChIInChI=1S/C17H19ClNO4P/c1-12-10-11-22-24(21,23-12)17(13-2-8-16(20)9-3-13)19-15-6-4-14(18)5-7-15/h2-9,12,17,19-20H,10-11H2,1H3/t12-,17-,24-/m1/s1
InChIKeyHYYAJLCSNVTTHM-GPCNDRGHSA-N
XLogP5.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.77
LogP ≤ 55.17
H-Bond Donors ≤ 52
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-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol?
The IUPAC name of 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol (CID 26722672) is 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol.
What is the SMILES notation for 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol?
The canonical SMILES for 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol is C[C@@H]1CCO[P@](=O)([C@@H](Nc2ccc(Cl)cc2)c2ccc(O)cc2)O1.
What is the InChIKey of 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol?
The InChIKey is HYYAJLCSNVTTHM-GPCNDRGHSA-N. The full InChI is InChI=1S/C17H19ClNO4P/c1-12-10-11-22-24(21,23-12)17(13-2-8-16(20)9-3-13)19-15-6-4-14(18)5-7-15/h2-9,12,17,19-20H,10-11H2,1H3/t12-,17-,24-/m1/s1.
What are the key properties of 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol?
4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol has a molecular weight of 367.77 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(4-chloroanilino)-[(2R,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol is sourced from PubChem (CID 26722672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).