1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one

C23H25NO3 — CID 123366407

IUPAC1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one
SMILES[H]/N=C/C(=O)CCC12CCC(c3cccc(Oc4ccccc4)c3)(CC1)OC2
InChIInChI=1S/C23H25NO3/c24-16-19(25)9-10-22-11-13-23(14-12-22,26-17-22)18-5-4-8-21(15-18)27-20-6-2-1-3-7-20/h1-8,15-16,24H,9-14,17H2/b24-16+
InChIKeyIKZUGEPYBKRNFC-LFVJCYFKSA-N
MW363.46 g/mol
LogP5.26
Rot. Bonds7

About 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one

1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one (PubChem CID 123366407) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one.

Molecular Properties

Compound Name1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one
PubChem CID123366407
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one
SMILES[H]/N=C/C(=O)CCC12CCC(c3cccc(Oc4ccccc4)c3)(CC1)OC2
InChIInChI=1S/C23H25NO3/c24-16-19(25)9-10-22-11-13-23(14-12-22,26-17-22)18-5-4-8-21(15-18)27-20-6-2-1-3-7-20/h1-8,15-16,24H,9-14,17H2/b24-16+
InChIKeyIKZUGEPYBKRNFC-LFVJCYFKSA-N
XLogP5.26
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one with MolForge

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Related Compounds

1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one
CID 163437217
(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol
CID 90410674
cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
CID 90409279
2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90408995
(2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
CID 90409717
2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90409122
4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane
CID 129068332
methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
CID 138584881
2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol
CID 90409078
4-(2-cyclopropylethyl)-1-[3-(2-methylpropoxy)phenyl]-2-oxabicyclo[2.2.2]octane
CID 129068323
1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol
CID 157161478
(2R)-2-[3-(4-fluorophenoxy)phenyl]oxirane-2-carboxylic acid
CID 88610888

Frequently Asked Questions

What is the IUPAC name of 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one?
The IUPAC name of 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one (CID 123366407) is 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one.
What is the SMILES notation for 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one?
The canonical SMILES for 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one is [H]/N=C/C(=O)CCC12CCC(c3cccc(Oc4ccccc4)c3)(CC1)OC2.
What is the InChIKey of 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one?
The InChIKey is IKZUGEPYBKRNFC-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H25NO3/c24-16-19(25)9-10-22-11-13-23(14-12-22,26-17-22)18-5-4-8-21(15-18)27-20-6-2-1-3-7-20/h1-8,15-16,24H,9-14,17H2/b24-16+.
What are the key properties of 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one?
1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one has a molecular weight of 363.46 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one is sourced from PubChem (CID 123366407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).