6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol

C15H12O4 — CID 170173092

IUPAC6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol
SMILESCOc1ccc(C#Cc2cc(O)cc(O)c2O)cc1
InChIInChI=1S/C15H12O4/c1-19-13-6-3-10(4-7-13)2-5-11-8-12(16)9-14(17)15(11)18/h3-4,6-9,16-18H,1H3
InChIKeyYHCGFYMWYLPHOZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.21
Rot. Bonds1

About 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol

6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol (PubChem CID 170173092) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol
PubChem CID170173092
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol
SMILESCOc1ccc(C#Cc2cc(O)cc(O)c2O)cc1
InChIInChI=1S/C15H12O4/c1-19-13-6-3-10(4-7-13)2-5-11-8-12(16)9-14(17)15(11)18/h3-4,6-9,16-18H,1H3
InChIKeyYHCGFYMWYLPHOZ-UHFFFAOYSA-N
XLogP2.21
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
propyl 3,4,5-trihydroxy-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 170838924
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
CID 18738935
1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene
CID 102261966

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol?
The IUPAC name of 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol (CID 170173092) is 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol.
What is the SMILES notation for 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol?
The canonical SMILES for 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol is COc1ccc(C#Cc2cc(O)cc(O)c2O)cc1.
What is the InChIKey of 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol?
The InChIKey is YHCGFYMWYLPHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-19-13-6-3-10(4-7-13)2-5-11-8-12(16)9-14(17)15(11)18/h3-4,6-9,16-18H,1H3.
What are the key properties of 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol?
6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol has a molecular weight of 256.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol is sourced from PubChem (CID 170173092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).