5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione

C23H17ClN2O5 — CID 174783340

IUPAC5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione
SMILESO=C1OC(c2ccccc2)([C@H](C[N+](=O)[O-])c2cccc(Cl)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C23H17ClN2O5/c24-18-11-7-8-16(14-18)20(15-25(29)30)23(17-9-3-1-4-10-17)21(27)26(22(28)31-23)19-12-5-2-6-13-19/h1-14,20H,15H2/t20-,23?/m1/s1
InChIKeyRIMHFKKDJYWJJT-PPUHSXQSSA-N
MW436.85 g/mol
LogP4.78
Rot. Bonds6

About 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione

5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione (PubChem CID 174783340) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione
PubChem CID174783340
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione
SMILESO=C1OC(c2ccccc2)([C@H](C[N+](=O)[O-])c2cccc(Cl)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C23H17ClN2O5/c24-18-11-7-8-16(14-18)20(15-25(29)30)23(17-9-3-1-4-10-17)21(27)26(22(28)31-23)19-12-5-2-6-13-19/h1-14,20H,15H2/t20-,23?/m1/s1
InChIKeyRIMHFKKDJYWJJT-PPUHSXQSSA-N
XLogP4.78
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione?
The IUPAC name of 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione (CID 174783340) is 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione is O=C1OC(c2ccccc2)([C@H](C[N+](=O)[O-])c2cccc(Cl)c2)C(=O)N1c1ccccc1.
What is the InChIKey of 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione?
The InChIKey is RIMHFKKDJYWJJT-PPUHSXQSSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c24-18-11-7-8-16(14-18)20(15-25(29)30)23(17-9-3-1-4-10-17)21(27)26(22(28)31-23)19-12-5-2-6-13-19/h1-14,20H,15H2/t20-,23?/m1/s1.
What are the key properties of 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione?
5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione has a molecular weight of 436.85 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 174783340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).