1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene

C17H16O3 — CID 11673405

IUPAC1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C17H16O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h6-12H,1-3H3
InChIKeyGOPIJZBYBMAVGB-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.11
Rot. Bonds3

About 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene

1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene (PubChem CID 11673405) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
PubChem CID11673405
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C17H16O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h6-12H,1-3H3
InChIKeyGOPIJZBYBMAVGB-UHFFFAOYSA-N
XLogP3.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
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]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
1-[3-bromo-5-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
CID 172869676
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
CID 141349431

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene?
The IUPAC name of 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene (CID 11673405) is 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene is COc1ccc(C#Cc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene?
The InChIKey is GOPIJZBYBMAVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h6-12H,1-3H3.
What are the key properties of 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene?
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene has a molecular weight of 268.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 11673405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).