3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C21H20N2O5 — CID 102166389

IUPAC3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1N(C(=O)/C=C/[N+](=O)[O-])C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O5/c1-15(2)19-21(16-9-5-3-6-10-16,17-11-7-4-8-12-17)28-20(25)23(19)18(24)13-14-22(26)27/h3-15,19H,1-2H3/b14-13+
InChIKeyTXPFLGWTOMRLAA-BUHFOSPRSA-N
MW380.40 g/mol
LogP3.72
Rot. Bonds5

About 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102166389) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102166389
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1N(C(=O)/C=C/[N+](=O)[O-])C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O5/c1-15(2)19-21(16-9-5-3-6-10-16,17-11-7-4-8-12-17)28-20(25)23(19)18(24)13-14-22(26)27/h3-15,19H,1-2H3/b14-13+
InChIKeyTXPFLGWTOMRLAA-BUHFOSPRSA-N
XLogP3.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-diphenyl-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 5251096
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 159791502
(4S)-3-(2-fluoro-3-hydroxy-2-methylpent-4-enoyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733883
(4S)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309212
2-[3-oxo-3-(2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]isoindole-1,3-dione
CID 85319366
(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11069733
(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 161027478
(4S)-3-[(2S)-2-(methoxymethoxy)-2-phenylacetyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893991
benzyl N-[(2S)-2-methyl-3-oxo-3-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]carbamate
CID 101258981
(4S)-3-(1-methylsulfanylethyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10832063

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102166389) is 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1N(C(=O)/C=C/[N+](=O)[O-])C(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is TXPFLGWTOMRLAA-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-15(2)19-21(16-9-5-3-6-10-16,17-11-7-4-8-12-17)28-20(25)23(19)18(24)13-14-22(26)27/h3-15,19H,1-2H3/b14-13+.
What are the key properties of 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 380.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102166389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).