1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one

C17H18O5 — CID 141195556

IUPAC1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one
SMILESCOc1ccc(C(O)C(=O)Cc2ccccc2O)cc1OC
InChIInChI=1S/C17H18O5/c1-21-15-8-7-12(10-16(15)22-2)17(20)14(19)9-11-5-3-4-6-13(11)18/h3-8,10,17-18,20H,9H2,1-2H3
InChIKeyKNTMHGHFGHZHPS-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.25
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one

1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one (PubChem CID 141195556) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one
PubChem CID141195556
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one
SMILESCOc1ccc(C(O)C(=O)Cc2ccccc2O)cc1OC
InChIInChI=1S/C17H18O5/c1-21-15-8-7-12(10-16(15)22-2)17(20)14(19)9-11-5-3-4-6-13(11)18/h3-8,10,17-18,20H,9H2,1-2H3
InChIKeyKNTMHGHFGHZHPS-UHFFFAOYSA-N
XLogP2.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
1-hydroxy-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-methoxyphenyl)propan-2-one
CID 54483282
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one (CID 141195556) is 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one is COc1ccc(C(O)C(=O)Cc2ccccc2O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one?
The InChIKey is KNTMHGHFGHZHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-21-15-8-7-12(10-16(15)22-2)17(20)14(19)9-11-5-3-4-6-13(11)18/h3-8,10,17-18,20H,9H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one?
1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one has a molecular weight of 302.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 141195556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).