5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol

C16H14O6 — CID 171920398

IUPAC5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol
SMILESCOc1cc(C#Cc2cc(O)c(OC)c(O)c2)cc(O)c1O
InChIInChI=1S/C16H14O6/c1-21-14-8-10(5-11(17)15(14)20)4-3-9-6-12(18)16(22-2)13(19)7-9/h5-8,17-20H,1-2H3
InChIKeyVZHMDDBITMKWCM-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.93
Rot. Bonds2

About 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol

5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol (PubChem CID 171920398) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol
PubChem CID171920398
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol
SMILESCOc1cc(C#Cc2cc(O)c(OC)c(O)c2)cc(O)c1O
InChIInChI=1S/C16H14O6/c1-21-14-8-10(5-11(17)15(14)20)4-3-9-6-12(18)16(22-2)13(19)7-9/h5-8,17-20H,1-2H3
InChIKeyVZHMDDBITMKWCM-UHFFFAOYSA-N
XLogP1.93
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethoxy-3-methylbenzene-1,4-diol
CID 118620662
2-methoxy-6-methyl-4-(2-thiophen-2-ylethynyl)phenol
CID 129178295
5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol
CID 171920433
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
2,5-dimethoxy-3,4-dimethylphenol
CID 84658444
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
2,3-dimethoxy-5,6-dimethylphenol
CID 53405608
3,5-dimethoxy-2-(trifluoromethyl)benzene-1,4-diol
CID 163283549

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol?
The IUPAC name of 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol (CID 171920398) is 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol.
What is the SMILES notation for 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol?
The canonical SMILES for 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol is COc1cc(C#Cc2cc(O)c(OC)c(O)c2)cc(O)c1O.
What is the InChIKey of 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol?
The InChIKey is VZHMDDBITMKWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-21-14-8-10(5-11(17)15(14)20)4-3-9-6-12(18)16(22-2)13(19)7-9/h5-8,17-20H,1-2H3.
What are the key properties of 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol?
5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol has a molecular weight of 302.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol is sourced from PubChem (CID 171920398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).