[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone

C21H19NO4 — CID 71654799

IUPAC[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
SMILESCC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19NO4/c1-2-21-13-12-17(26-21)18(20(23)15-6-4-3-5-7-15)19(21)14-8-10-16(11-9-14)22(24)25/h3-13,17-19H,2H2,1H3/t17-,18-,19+,21+/m1/s1
InChIKeyDAJBYLUBGUBPJS-BNDYYXHWSA-N
MW349.39 g/mol
LogP4.29
Rot. Bonds5

About [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone

[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone (PubChem CID 71654799) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
PubChem CID71654799
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
SMILESCC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19NO4/c1-2-21-13-12-17(26-21)18(20(23)15-6-4-3-5-7-15)19(21)14-8-10-16(11-9-14)22(24)25/h3-13,17-19H,2H2,1H3/t17-,18-,19+,21+/m1/s1
InChIKeyDAJBYLUBGUBPJS-BNDYYXHWSA-N
XLogP4.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332
4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 70864326
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
(1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile
CID 24773416
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11484926
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
acetic acid;benzene;nitrobenzene;propane
CID 91358448
4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23789878

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The IUPAC name of [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone (CID 71654799) is [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The canonical SMILES for [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone is CC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The InChIKey is DAJBYLUBGUBPJS-BNDYYXHWSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-21-13-12-17(26-21)18(20(23)15-6-4-3-5-7-15)19(21)14-8-10-16(11-9-14)22(24)25/h3-13,17-19H,2H2,1H3/t17-,18-,19+,21+/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone has a molecular weight of 349.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone is sourced from PubChem (CID 71654799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).