1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one

C22H27NO3 — CID 45181483

IUPAC1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
SMILESO=C(CC(c1cccc(O)c1)c1ccccc1O)N1CCCCCCC1
InChIInChI=1S/C22H27NO3/c24-18-10-8-9-17(15-18)20(19-11-4-5-12-21(19)25)16-22(26)23-13-6-2-1-3-7-14-23/h4-5,8-12,15,20,24-25H,1-3,6-7,13-14,16H2
InChIKeyVUEDIJLIJMLZDA-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.41
Rot. Bonds4

About 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one

1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one (PubChem CID 45181483) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
PubChem CID45181483
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
SMILESO=C(CC(c1cccc(O)c1)c1ccccc1O)N1CCCCCCC1
InChIInChI=1S/C22H27NO3/c24-18-10-8-9-17(15-18)20(19-11-4-5-12-21(19)25)16-22(26)23-13-6-2-1-3-7-14-23/h4-5,8-12,15,20,24-25H,1-3,6-7,13-14,16H2
InChIKeyVUEDIJLIJMLZDA-UHFFFAOYSA-N
XLogP4.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
CID 26323827
(3R)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
CID 26323826
(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 98044350
(3S)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314551
3-(2-hydroxy-5-methylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 4999569
(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314550
(3R)-3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 25279258
(3R)-3-(2-fluorophenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 26392913
N-cyclohexyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
CID 45243515
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
(3R)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-piperidin-1-ylpropan-1-one
CID 934587
(3S)-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-thiomorpholin-4-ylpropan-1-one
CID 42210388

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one (CID 45181483) is 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one is O=C(CC(c1cccc(O)c1)c1ccccc1O)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one?
The InChIKey is VUEDIJLIJMLZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-18-10-8-9-17(15-18)20(19-11-4-5-12-21(19)25)16-22(26)23-13-6-2-1-3-7-14-23/h4-5,8-12,15,20,24-25H,1-3,6-7,13-14,16H2.
What are the key properties of 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one?
1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one has a molecular weight of 353.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 45181483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).