3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one

C21H23NO4 — CID 10970249

IUPAC3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one
SMILESCC(C)(C)C(=O)C[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C21H23NO4/c1-21(2,3)20(23)13-19-17-7-5-4-6-15(17)12-18(26-19)14-8-10-16(11-9-14)22(24)25/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyHNSHOJYKWNOFEO-MOPGFXCFSA-N
MW353.42 g/mol
LogP4.96
Rot. Bonds4

About 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one

3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one (PubChem CID 10970249) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one
PubChem CID10970249
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one
SMILESCC(C)(C)C(=O)C[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C21H23NO4/c1-21(2,3)20(23)13-19-17-7-5-4-6-15(17)12-18(26-19)14-8-10-16(11-9-14)22(24)25/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyHNSHOJYKWNOFEO-MOPGFXCFSA-N
XLogP4.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.96
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

(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
CID 60816147
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
[(2R,5R)-2,5-bis(4-nitrophenyl)-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a-yl]-tert-butyl-diphenylsilane
CID 11753648
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
(2R,5S)-2-(2-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 765982
4-methylidene-2-(4-nitrophenyl)-6-propyloxane
CID 102507433
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 175955140
(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran
CID 102193376

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one (CID 10970249) is 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one is CC(C)(C)C(=O)C[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one?
The InChIKey is HNSHOJYKWNOFEO-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)20(23)13-19-17-7-5-4-6-15(17)12-18(26-19)14-8-10-16(11-9-14)22(24)25/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one?
3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one has a molecular weight of 353.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one is sourced from PubChem (CID 10970249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).