7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one

C21H21NO5 — CID 101173888

IUPAC7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one
SMILESCOc1ccc(C2CC3(C)CCC(=O)C2(c2ccc([N+](=O)[O-])cc2)O3)cc1
InChIInChI=1S/C21H21NO5/c1-20-12-11-19(23)21(27-20,15-5-7-16(8-6-15)22(24)25)18(13-20)14-3-9-17(26-2)10-4-14/h3-10,18H,11-13H2,1-2H3
InChIKeyIFOLMAHDBDAERQ-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.12
Rot. Bonds4

About 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one

7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 101173888) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID101173888
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one
SMILESCOc1ccc(C2CC3(C)CCC(=O)C2(c2ccc([N+](=O)[O-])cc2)O3)cc1
InChIInChI=1S/C21H21NO5/c1-20-12-11-19(23)21(27-20,15-5-7-16(8-6-15)22(24)25)18(13-20)14-3-9-17(26-2)10-4-14/h3-10,18H,11-13H2,1-2H3
InChIKeyIFOLMAHDBDAERQ-UHFFFAOYSA-N
XLogP4.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.12
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

(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
(1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene
CID 10089980
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
(4S)-5,5-bis(4-methoxyphenyl)-4-methyloxolan-2-one
CID 102142146
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 11143142
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
(4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one (CID 101173888) is 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one is COc1ccc(C2CC3(C)CCC(=O)C2(c2ccc([N+](=O)[O-])cc2)O3)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is IFOLMAHDBDAERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-20-12-11-19(23)21(27-20,15-5-7-16(8-6-15)22(24)25)18(13-20)14-3-9-17(26-2)10-4-14/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one?
7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 367.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 101173888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).