2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene

C28H20O2 — CID 171920371

IUPAC2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
SMILESCOc1cccc(C#Cc2ccc3ccc(C#Cc4cccc(OC)c4)cc3c2)c1
InChIInChI=1S/C28H20O2/c1-29-27-7-3-5-21(19-27)9-11-23-13-15-25-16-14-24(18-26(25)17-23)12-10-22-6-4-8-28(20-22)30-2/h3-8,13-20H,1-2H3
InChIKeyQMXUJVNEHXPGNK-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.66
Rot. Bonds2

About 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene

2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene (PubChem CID 171920371) has the molecular formula C28H20O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
PubChem CID171920371
Molecular FormulaC28H20O2
Molecular Weight388.47 g/mol
Exact Mass388.15
IUPAC Name2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
SMILESCOc1cccc(C#Cc2ccc3ccc(C#Cc4cccc(OC)c4)cc3c2)c1
InChIInChI=1S/C28H20O2/c1-29-27-7-3-5-21(19-27)9-11-23-13-15-25-16-14-24(18-26(25)17-23)12-10-22-6-4-8-28(20-22)30-2/h3-8,13-20H,1-2H3
InChIKeyQMXUJVNEHXPGNK-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene?
The IUPAC name of 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene (CID 171920371) is 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene?
The canonical SMILES for 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene is COc1cccc(C#Cc2ccc3ccc(C#Cc4cccc(OC)c4)cc3c2)c1.
What is the InChIKey of 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene?
The InChIKey is QMXUJVNEHXPGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O2/c1-29-27-7-3-5-21(19-27)9-11-23-13-15-25-16-14-24(18-26(25)17-23)12-10-22-6-4-8-28(20-22)30-2/h3-8,13-20H,1-2H3.
What are the key properties of 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene?
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene has a molecular weight of 388.47 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene is sourced from PubChem (CID 171920371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).