5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione

C22H17N3O6 — CID 139596911

IUPAC5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
SMILESCC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H17N3O6/c1-22(15-7-13-19(14-8-15)30-18-5-3-2-4-6-18)20(26)24(21(27)31-22)23-16-9-11-17(12-10-16)25(28)29/h2-14,23H,1H3
InChIKeyRGLBYGQWQGGFKE-UHFFFAOYSA-N
MW419.39 g/mol
LogP4.61
Rot. Bonds6

About 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione

5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione (PubChem CID 139596911) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
PubChem CID139596911
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
SMILESCC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H17N3O6/c1-22(15-7-13-19(14-8-15)30-18-5-3-2-4-6-18)20(26)24(21(27)31-22)23-16-9-11-17(12-10-16)25(28)29/h2-14,23H,1H3
InChIKeyRGLBYGQWQGGFKE-UHFFFAOYSA-N
XLogP4.61
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
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 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione (CID 139596911) is 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione is CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione?
The InChIKey is RGLBYGQWQGGFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-22(15-7-13-19(14-8-15)30-18-5-3-2-4-6-18)20(26)24(21(27)31-22)23-16-9-11-17(12-10-16)25(28)29/h2-14,23H,1H3.
What are the key properties of 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione?
5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione has a molecular weight of 419.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-nitroanilino)-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 139596911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).