3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one

C17H18O4 — CID 171615163

IUPAC3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one
SMILESCOCc1ccc(O)c(CCC(=O)c2ccccc2)c1O
InChIInChI=1S/C17H18O4/c1-21-11-13-7-9-16(19)14(17(13)20)8-10-15(18)12-5-3-2-4-6-12/h2-7,9,19-20H,8,10-11H2,1H3
InChIKeyNPNNJZWYRZOPHP-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.06
Rot. Bonds6

About 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one

3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one (PubChem CID 171615163) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one
PubChem CID171615163
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one
SMILESCOCc1ccc(O)c(CCC(=O)c2ccccc2)c1O
InChIInChI=1S/C17H18O4/c1-21-11-13-7-9-16(19)14(17(13)20)8-10-15(18)12-5-3-2-4-6-12/h2-7,9,19-20H,8,10-11H2,1H3
InChIKeyNPNNJZWYRZOPHP-UHFFFAOYSA-N
XLogP3.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,6-dihydroxy-3-methylphenyl)-1-phenylpropan-1-one
CID 171615161
3-(2-hydroxynaphthalen-1-yl)-1-phenylpropan-1-one
CID 56688148
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
CID 134845595
3-methoxy-1-phenylpropan-1-one
CID 10942788
3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 13045747
3-(1-methoxynaphthalen-2-yl)-1-phenylpropan-1-one
CID 14472243
methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
3-(2-methoxy-3,4-dimethylphenyl)-1-phenylpropan-1-one
CID 103434291
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
methyl 7-hydroxy-1-(2-methoxyethyl)-2-methyl-6-(3-oxo-3-phenylpropyl)benzimidazole-5-carboxylate
CID 67219754
2-hydroxy-3,4-bis(methoxymethyl)benzoic acid
CID 174584016
3-(2-bromo-5-methoxyphenyl)-1-phenylpropan-1-one
CID 11392992

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one?
The IUPAC name of 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one (CID 171615163) is 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one is COCc1ccc(O)c(CCC(=O)c2ccccc2)c1O.
What is the InChIKey of 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one?
The InChIKey is NPNNJZWYRZOPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-21-11-13-7-9-16(19)14(17(13)20)8-10-15(18)12-5-3-2-4-6-12/h2-7,9,19-20H,8,10-11H2,1H3.
What are the key properties of 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one?
3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one has a molecular weight of 286.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one is sourced from PubChem (CID 171615163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).