2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol

C19H20O6 — CID 24805365

IUPAC2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(O)C#Cc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h6,8-11,14,20-21H,1-4H3
InChIKeyIMHCXJKMWXAMCG-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.51
Rot. Bonds5

About 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol

2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol (PubChem CID 24805365) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol
PubChem CID24805365
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(O)C#Cc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h6,8-11,14,20-21H,1-4H3
InChIKeyIMHCXJKMWXAMCG-UHFFFAOYSA-N
XLogP2.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-ol
CID 67563046
5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol
CID 171920433
1-(2-hydroxy-4,6-dimethoxyphenyl)propane-1,2,3-triol
CID 170819085
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170821135
1-(2-hydroxy-4,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-2-one
CID 70289976
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-(3,4-dimethoxyphenyl)ethynyl-trimethylsilane
CID 11160666
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
CID 66513076

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol (CID 24805365) is 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol is COc1cc(O)c(C(O)C#Cc2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol?
The InChIKey is IMHCXJKMWXAMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h6,8-11,14,20-21H,1-4H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol?
2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol has a molecular weight of 344.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 24805365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).