[(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone

C23H19Cl2NO4 — CID 6553201

IUPAC[(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C23H19Cl2NO4/c24-17-11-12-20(21(25)13-17)23-29-19(15-28-18-9-5-2-6-10-18)14-26(30-23)22(27)16-7-3-1-4-8-16/h1-13,19,23H,14-15H2/t19-,23+/m0/s1
InChIKeyCFOHICJDVBLLHQ-WMZHIEFXSA-N
MW444.31 g/mol
LogP5.54
Rot. Bonds5

About [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone

[(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone (PubChem CID 6553201) has the molecular formula C23H19Cl2NO4 and a molecular weight of 444.31 g/mol. Its IUPAC name is [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone
PubChem CID6553201
Molecular FormulaC23H19Cl2NO4
Molecular Weight444.31 g/mol
Exact Mass443.07
IUPAC Name[(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C23H19Cl2NO4/c24-17-11-12-20(21(25)13-17)23-29-19(15-28-18-9-5-2-6-10-18)14-26(30-23)22(27)16-7-3-1-4-8-16/h1-13,19,23H,14-15H2/t19-,23+/m0/s1
InChIKeyCFOHICJDVBLLHQ-WMZHIEFXSA-N
XLogP5.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.31
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone with MolForge

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Related Compounds

[(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone
CID 1239786
[(4R,6R)-4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl]-phenylmethanone
CID 699644
(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(3,4-dichlorophenyl)-N-phenyl-1,3-oxazolidine-3-carboxamide
CID 10672289
(4-chlorophenyl)-[(2S)-2-[(3-fluorophenoxy)methyl]morpholin-4-yl]methanone
CID 93336807
[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 7396529
(3-fluorophenyl)-[(2R)-2-(phenoxymethyl)morpholin-4-yl]methanone
CID 93327921
1-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(4-chlorophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 10737599
[2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methanol
CID 163756517
3-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79166366
2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 41123508
4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
CID 129168240
(5-chloro-2-phenylmethoxyphenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 8800152

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone?
The IUPAC name of [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone (CID 6553201) is [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone.
What is the SMILES notation for [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone?
The canonical SMILES for [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone?
The InChIKey is CFOHICJDVBLLHQ-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H19Cl2NO4/c24-17-11-12-20(21(25)13-17)23-29-19(15-28-18-9-5-2-6-10-18)14-26(30-23)22(27)16-7-3-1-4-8-16/h1-13,19,23H,14-15H2/t19-,23+/m0/s1.
What are the key properties of [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone?
[(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone has a molecular weight of 444.31 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-6-(2,4-dichlorophenyl)-4-(phenoxymethyl)-1,5,2-dioxazinan-2-yl]-phenylmethanone is sourced from PubChem (CID 6553201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).