(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one

C18H15N3O6 — CID 54401619

IUPAC(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one
SMILESCC[C@@]1(Cc2ccccc2)N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C18H15N3O6/c1-2-18(11-12-6-4-3-5-7-12)17(22)27-16(19-18)13-8-14(20(23)24)10-15(9-13)21(25)26/h3-10H,2,11H2,1H3/t18-/m0/s1
InChIKeyVNUZSCAJDLKZPX-SFHVURJKSA-N
MW369.33 g/mol
LogP3.20
Rot. Bonds6

About (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one

(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one (PubChem CID 54401619) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one
PubChem CID54401619
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one
SMILESCC[C@@]1(Cc2ccccc2)N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C18H15N3O6/c1-2-18(11-12-6-4-3-5-7-12)17(22)27-16(19-18)13-8-14(20(23)24)10-15(9-13)21(25)26/h3-10H,2,11H2,1H3/t18-/m0/s1
InChIKeyVNUZSCAJDLKZPX-SFHVURJKSA-N
XLogP3.20
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one (CID 54401619) is (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one is CC[C@@]1(Cc2ccccc2)N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1=O.
What is the InChIKey of (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one?
The InChIKey is VNUZSCAJDLKZPX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-2-18(11-12-6-4-3-5-7-12)17(22)27-16(19-18)13-8-14(20(23)24)10-15(9-13)21(25)26/h3-10H,2,11H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one?
(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one has a molecular weight of 369.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one is sourced from PubChem (CID 54401619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).