1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone

C20H17NO5 — CID 11484926

IUPAC1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17NO5/c1-12(22)17-13(2)26-20(19(23)15-6-4-3-5-7-15)18(17)14-8-10-16(11-9-14)21(24)25/h3-11,18,20H,1-2H3/t18-,20-/m0/s1
InChIKeyQBWZICTVVWJKMF-ICSRJNTNSA-N
MW351.36 g/mol
LogP3.82
Rot. Bonds5

About 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone

1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone (PubChem CID 11484926) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
PubChem CID11484926
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17NO5/c1-12(22)17-13(2)26-20(19(23)15-6-4-3-5-7-15)18(17)14-8-10-16(11-9-14)21(24)25/h3-11,18,20H,1-2H3/t18-,20-/m0/s1
InChIKeyQBWZICTVVWJKMF-ICSRJNTNSA-N
XLogP3.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.82
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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Related Compounds

1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-methylphenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11151361
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
[4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 71440412
[(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 11216037
1-[(2S,3S)-5-methyl-2-(1-phenylethenyl)-3-pyridin-4-yl-2,3-dihydrofuran-4-yl]ethanone
CID 46218459
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone (CID 11484926) is 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone is CC(=O)C1=C(C)O[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone?
The InChIKey is QBWZICTVVWJKMF-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12(22)17-13(2)26-20(19(23)15-6-4-3-5-7-15)18(17)14-8-10-16(11-9-14)21(24)25/h3-11,18,20H,1-2H3/t18-,20-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone?
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone has a molecular weight of 351.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone is sourced from PubChem (CID 11484926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).