5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol

C16H14O4 — CID 171920433

IUPAC5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol
SMILESCOc1ccc(C#Cc2cc(O)cc(O)c2)cc1OC
InChIInChI=1S/C16H14O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h5-10,17-18H,1-2H3
InChIKeyZFMVWDBXMMUAQZ-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.51
Rot. Bonds2

About 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol

5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol (PubChem CID 171920433) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol
PubChem CID171920433
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol
SMILESCOc1ccc(C#Cc2cc(O)cc(O)c2)cc1OC
InChIInChI=1S/C16H14O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h5-10,17-18H,1-2H3
InChIKeyZFMVWDBXMMUAQZ-UHFFFAOYSA-N
XLogP2.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)ethynyl-trimethylsilane
CID 11160666
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
4-[3,5-bis[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]sulfanyl-2-methylphenol
CID 67549873
ethane;4-ethynyl-1,2-dimethoxybenzene
CID 91460620
2-[3-(3,4-dimethoxyphenyl)-1-hydroxyprop-2-ynyl]-3,5-dimethoxyphenol
CID 24805365
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol
CID 171920398
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
CID 171933786
2-[2-(3,4-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]pyrazine
CID 171920307

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol (CID 171920433) is 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol is COc1ccc(C#Cc2cc(O)cc(O)c2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol?
The InChIKey is ZFMVWDBXMMUAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h5-10,17-18H,1-2H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol?
5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol has a molecular weight of 270.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol is sourced from PubChem (CID 171920433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).