1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate

C18H27NO6 — CID 144686827

IUPAC1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate
SMILESCOC(C)=O.COc1cc(OC)c(C2CCN(C)C2)c(O)c1C(C)=O
InChIInChI=1S/C15H21NO4.C3H6O2/c1-9(17)13-11(19-3)7-12(20-4)14(15(13)18)10-5-6-16(2)8-10;1-3(4)5-2/h7,10,18H,5-6,8H2,1-4H3;1-2H3
InChIKeyXRQFKZMOKMVLRG-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.21
Rot. Bonds4

About 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate

1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate (PubChem CID 144686827) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate.

Molecular Properties

Compound Name1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate
PubChem CID144686827
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate
SMILESCOC(C)=O.COc1cc(OC)c(C2CCN(C)C2)c(O)c1C(C)=O
InChIInChI=1S/C15H21NO4.C3H6O2/c1-9(17)13-11(19-3)7-12(20-4)14(15(13)18)10-5-6-16(2)8-10;1-3(4)5-2/h7,10,18H,5-6,8H2,1-4H3;1-2H3
InChIKeyXRQFKZMOKMVLRG-UHFFFAOYSA-N
XLogP2.21
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
CID 148573605
1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone
CID 164959426
1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone
CID 87404895
1-[5-cyclopropyl-2-hydroxy-3-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxyphenyl]ethanone
CID 153379569
2-amino-5,7-dimethoxy-8-(1-methylpyrrolidin-3-yl)chromen-4-one
CID 144595649
methyl 2-[(2R,3S)-3-(3-acetyl-2,4,6-trimethoxyphenyl)-1-methylpyrrolidin-2-yl]acetate
CID 175783980
1-(2-hydroxy-4,6-dimethoxy-3-methylsulfanylphenyl)ethanone
CID 121223856
(E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one
CID 86272954
4-bromo-N-[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]benzamide
CID 54192702
6-methoxy-2-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxylic acid
CID 116862342
1-[4-methyl-6-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]ethanone
CID 116895403
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate?
The IUPAC name of 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate (CID 144686827) is 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate.
What is the SMILES notation for 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate?
The canonical SMILES for 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate is COC(C)=O.COc1cc(OC)c(C2CCN(C)C2)c(O)c1C(C)=O.
What is the InChIKey of 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate?
The InChIKey is XRQFKZMOKMVLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C3H6O2/c1-9(17)13-11(19-3)7-12(20-4)14(15(13)18)10-5-6-16(2)8-10;1-3(4)5-2/h7,10,18H,5-6,8H2,1-4H3;1-2H3.
What are the key properties of 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate?
1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate has a molecular weight of 353.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate is sourced from PubChem (CID 144686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).