3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one

C20H24O6 — CID 10737231

IUPAC3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CC(C)c2cccc(OC)c2O)cc1OC
InChIInChI=1S/C20H24O6/c1-12(13-7-6-8-16(23-2)20(13)22)9-15(21)14-10-18(25-4)19(26-5)11-17(14)24-3/h6-8,10-12,22H,9H2,1-5H3
InChIKeyKQJJLJSHIFFMQS-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.80
Rot. Bonds8

About 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one

3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one (PubChem CID 10737231) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
PubChem CID10737231
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CC(C)c2cccc(OC)c2O)cc1OC
InChIInChI=1S/C20H24O6/c1-12(13-7-6-8-16(23-2)20(13)22)9-15(21)14-10-18(25-4)19(26-5)11-17(14)24-3/h6-8,10-12,22H,9H2,1-5H3
InChIKeyKQJJLJSHIFFMQS-UHFFFAOYSA-N
XLogP3.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
5-(2-hydroxy-3-methoxyphenyl)hexane-2,3-diol
CID 112718404
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664
4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116916153
2-(2-amino-1-hydroxyethyl)-6-methoxyphenol
CID 16768128
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
2-(5-amino-4-hydroxypentan-2-yl)-6-methoxyphenol
CID 83930686
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butanamide
CID 171899043
3-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-3-oxopropanal
CID 10860483

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The IUPAC name of 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one (CID 10737231) is 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one is COc1cc(OC)c(C(=O)CC(C)c2cccc(OC)c2O)cc1OC.
What is the InChIKey of 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The InChIKey is KQJJLJSHIFFMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-12(13-7-6-8-16(23-2)20(13)22)9-15(21)14-10-18(25-4)19(26-5)11-17(14)24-3/h6-8,10-12,22H,9H2,1-5H3.
What are the key properties of 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one?
3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one has a molecular weight of 360.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 10737231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).