1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one

C24H25NO3 — CID 163437217

IUPAC1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one
SMILES[H]/N=C/C(=O)CCC12CCC3(c4cccc(Oc5ccccc5)c4)CCC13OC2
InChIInChI=1S/C24H25NO3/c25-16-19(26)9-10-22-11-12-23(13-14-24(22,23)27-17-22)18-5-4-8-21(15-18)28-20-6-2-1-3-7-20/h1-8,15-16,25H,9-14,17H2/b25-16+
InChIKeyAVNPIFILJNHMPK-PCLIKHOPSA-N
MW375.47 g/mol
LogP5.06
Rot. Bonds7

About 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one

1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one (PubChem CID 163437217) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one.

Molecular Properties

Compound Name1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one
PubChem CID163437217
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one
SMILES[H]/N=C/C(=O)CCC12CCC3(c4cccc(Oc5ccccc5)c4)CCC13OC2
InChIInChI=1S/C24H25NO3/c25-16-19(26)9-10-22-11-12-23(13-14-24(22,23)27-17-22)18-5-4-8-21(15-18)28-20-6-2-1-3-7-20/h1-8,15-16,25H,9-14,17H2/b25-16+
InChIKeyAVNPIFILJNHMPK-PCLIKHOPSA-N
XLogP5.06
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one with MolForge

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Related Compounds

1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one
CID 123366407
(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol
CID 90410674
5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol
CID 123942955
2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90408995
(2R)-2-[3-(4-fluorophenoxy)phenyl]oxirane-2-carboxylic acid
CID 88610888
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-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
CID 90408512
(2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
CID 90409717
ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
CID 118951537
2-(3-phenoxyphenyl)sulfanylacetyl chloride
CID 102269426
3-methyl-3-(3-phenoxyphenyl)cyclobutane-1-carbaldehyde
CID 145039199
1-[3-(4-chlorophenoxy)phenyl]-2-iminoethanone
CID 56612321

Frequently Asked Questions

What is the IUPAC name of 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one?
The IUPAC name of 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one (CID 163437217) is 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one.
What is the SMILES notation for 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one?
The canonical SMILES for 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one is [H]/N=C/C(=O)CCC12CCC3(c4cccc(Oc5ccccc5)c4)CCC13OC2.
What is the InChIKey of 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one?
The InChIKey is AVNPIFILJNHMPK-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H25NO3/c25-16-19(26)9-10-22-11-12-23(13-14-24(22,23)27-17-22)18-5-4-8-21(15-18)28-20-6-2-1-3-7-20/h1-8,15-16,25H,9-14,17H2/b25-16+.
What are the key properties of 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one?
1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one has a molecular weight of 375.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-4-[7-(3-phenoxyphenyl)-2-oxatricyclo[5.2.0.01,4]nonan-4-yl]butan-2-one is sourced from PubChem (CID 163437217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).