3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one

C20H21NO4 — CID 78152635

IUPAC3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one
SMILESCC(C)CC1(c2ccccc2)C(=O)OCC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO4/c1-14(2)12-20(15-8-4-3-5-9-15)17(13-25-19(20)22)16-10-6-7-11-18(16)21(23)24/h3-11,14,17H,12-13H2,1-2H3
InChIKeyBVGJFPHBENDYJE-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.22
Rot. Bonds5

About 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one

3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one (PubChem CID 78152635) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one
PubChem CID78152635
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one
SMILESCC(C)CC1(c2ccccc2)C(=O)OCC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO4/c1-14(2)12-20(15-8-4-3-5-9-15)17(13-25-19(20)22)16-10-6-7-11-18(16)21(23)24/h3-11,14,17H,12-13H2,1-2H3
InChIKeyBVGJFPHBENDYJE-UHFFFAOYSA-N
XLogP4.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
CID 171186092
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
(1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione
CID 71529894
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
CID 129068463
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1121035
6-[4-[1-(2-methylpropyl)cyclobutyl]phenyl]-3-nitro-5-phenyl-1H-pyridin-2-one
CID 174675518
[2-methyl-4-(2-nitrophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] propan-2-yl carbonate
CID 70516638
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one?
The IUPAC name of 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one (CID 78152635) is 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one.
What is the SMILES notation for 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one?
The canonical SMILES for 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one is CC(C)CC1(c2ccccc2)C(=O)OCC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one?
The InChIKey is BVGJFPHBENDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(2)12-20(15-8-4-3-5-9-15)17(13-25-19(20)22)16-10-6-7-11-18(16)21(23)24/h3-11,14,17H,12-13H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one?
3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one has a molecular weight of 339.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one is sourced from PubChem (CID 78152635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).