1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one

C20H24O5 — CID 58679729

IUPAC1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one
SMILESCOc1ccc(CC[C@@H](O)c2cccc(OCC(C)=O)c2)cc1OC
InChIInChI=1S/C20H24O5/c1-14(21)13-25-17-6-4-5-16(12-17)18(22)9-7-15-8-10-19(23-2)20(11-15)24-3/h4-6,8,10-12,18,22H,7,9,13H2,1-3H3/t18-/m1/s1
InChIKeyJSPJKJLGPZTGDJ-GOSISDBHSA-N
MW344.41 g/mol
LogP3.34
Rot. Bonds9

About 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one

1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one (PubChem CID 58679729) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one
PubChem CID58679729
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one
SMILESCOc1ccc(CC[C@@H](O)c2cccc(OCC(C)=O)c2)cc1OC
InChIInChI=1S/C20H24O5/c1-14(21)13-25-17-6-4-5-16(12-17)18(22)9-7-15-8-10-19(23-2)20(11-15)24-3/h4-6,8,10-12,18,22H,7,9,13H2,1-3H3/t18-/m1/s1
InChIKeyJSPJKJLGPZTGDJ-GOSISDBHSA-N
XLogP3.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid
CID 134324395
tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
CID 146315607
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972393
2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid
CID 170059119
2-(3-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2707667
1-(3-chlorophenyl)-2-[4-(3,4-dimethoxyphenyl)butan-2-ylamino]ethanol
CID 18996354
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-iodophenoxy)acetamide
CID 34578953
3-(3-ethoxy-4-methoxyphenyl)-1-(4-methylphenyl)propan-1-ol
CID 82185656
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-phenoxyacetamide
CID 90613291
2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide
CID 170058578

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one?
The IUPAC name of 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one (CID 58679729) is 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one?
The canonical SMILES for 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one is COc1ccc(CC[C@@H](O)c2cccc(OCC(C)=O)c2)cc1OC.
What is the InChIKey of 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one?
The InChIKey is JSPJKJLGPZTGDJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24O5/c1-14(21)13-25-17-6-4-5-16(12-17)18(22)9-7-15-8-10-19(23-2)20(11-15)24-3/h4-6,8,10-12,18,22H,7,9,13H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one?
1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one has a molecular weight of 344.41 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one is sourced from PubChem (CID 58679729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).