(4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one

C20H18Cl3NO5 — CID 59033475

IUPAC(4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one
SMILESO=C1OC(OCc2ccccc2)=N[C@@H](c2ccccc2)[C@H]1OCOCC(Cl)(Cl)Cl
InChIInChI=1S/C20H18Cl3NO5/c21-20(22,23)12-26-13-28-17-16(15-9-5-2-6-10-15)24-19(29-18(17)25)27-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m0/s1
InChIKeyUOBZNWLCASACFR-DLBZAZTESA-N
MW458.73 g/mol
LogP4.59
Rot. Bonds7

About (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one

(4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one (PubChem CID 59033475) has the molecular formula C20H18Cl3NO5 and a molecular weight of 458.73 g/mol. Its IUPAC name is (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one.

Molecular Properties

Compound Name(4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one
PubChem CID59033475
Molecular FormulaC20H18Cl3NO5
Molecular Weight458.73 g/mol
Exact Mass457.03
IUPAC Name(4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one
SMILESO=C1OC(OCc2ccccc2)=N[C@@H](c2ccccc2)[C@H]1OCOCC(Cl)(Cl)Cl
InChIInChI=1S/C20H18Cl3NO5/c21-20(22,23)12-26-13-28-17-16(15-9-5-2-6-10-15)24-19(29-18(17)25)27-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m0/s1
InChIKeyUOBZNWLCASACFR-DLBZAZTESA-N
XLogP4.59
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.73
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 156626787
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CID 175247388
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(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one
CID 163586459
(4S,5R)-2-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]methoxymethyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 59919120
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
[chloro(2,2,2-trichloroethoxy)phosphoryl]oxymethylbenzene
CID 134897580
CID 66734377
CID 66734377
2,2,2-trichloro-1-(4-phenylmethoxyphenyl)ethanamine
CID 56614966
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one?
The IUPAC name of (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one (CID 59033475) is (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one.
What is the SMILES notation for (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one?
The canonical SMILES for (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one is O=C1OC(OCc2ccccc2)=N[C@@H](c2ccccc2)[C@H]1OCOCC(Cl)(Cl)Cl.
What is the InChIKey of (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one?
The InChIKey is UOBZNWLCASACFR-DLBZAZTESA-N. The full InChI is InChI=1S/C20H18Cl3NO5/c21-20(22,23)12-26-13-28-17-16(15-9-5-2-6-10-15)24-19(29-18(17)25)27-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m0/s1.
What are the key properties of (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one?
(4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one has a molecular weight of 458.73 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one is sourced from PubChem (CID 59033475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).