(3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

C22H27NO3 — CID 26323827

IUPAC(3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
SMILESO=C(C[C@@H](c1ccc(O)cc1)c1ccccc1O)N1CCCCCCC1
InChIInChI=1S/C22H27NO3/c24-18-12-10-17(11-13-18)20(19-8-4-5-9-21(19)25)16-22(26)23-14-6-2-1-3-7-15-23/h4-5,8-13,20,24-25H,1-3,6-7,14-16H2/t20-/m0/s1
InChIKeyBGQUVJXFDXWFQH-FQEVSTJZSA-N
MW353.46 g/mol
LogP4.41
Rot. Bonds4

About (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

(3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 26323827) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
PubChem CID26323827
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
SMILESO=C(C[C@@H](c1ccc(O)cc1)c1ccccc1O)N1CCCCCCC1
InChIInChI=1S/C22H27NO3/c24-18-12-10-17(11-13-18)20(19-8-4-5-9-21(19)25)16-22(26)23-14-6-2-1-3-7-15-23/h4-5,8-13,20,24-25H,1-3,6-7,14-16H2/t20-/m0/s1
InChIKeyBGQUVJXFDXWFQH-FQEVSTJZSA-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

(3R)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
CID 26323826
1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
CID 45181483
(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 98044350
(3R)-3-(2-fluorophenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 26392913
3-(2-hydroxy-5-methylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 4999569
(3S)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314551
(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314550
(3R)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-piperidin-1-ylpropan-1-one
CID 934587
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 35610560
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792
3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 650871
(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 937099

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one (CID 26323827) is (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one is O=C(C[C@@H](c1ccc(O)cc1)c1ccccc1O)N1CCCCCCC1.
What is the InChIKey of (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is BGQUVJXFDXWFQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO3/c24-18-12-10-17(11-13-18)20(19-8-4-5-9-21(19)25)16-22(26)23-14-6-2-1-3-7-15-23/h4-5,8-13,20,24-25H,1-3,6-7,14-16H2/t20-/m0/s1.
What are the key properties of (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one?
(3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-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 (3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 26323827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).