1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene

C30H22O2 — CID 70271277

IUPAC1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
SMILESCOc1ccccc1C#Cc1ccc(-c2ccc(C#Cc3ccccc3OC)cc2)cc1
InChIInChI=1S/C30H22O2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2/h3-14,17-20H,1-2H3
InChIKeyFKRHGGZDQYMMME-UHFFFAOYSA-N
MW414.50 g/mol
LogP6.17
Rot. Bonds3

About 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene

1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene (PubChem CID 70271277) has the molecular formula C30H22O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
PubChem CID70271277
Molecular FormulaC30H22O2
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
SMILESCOc1ccccc1C#Cc1ccc(-c2ccc(C#Cc3ccccc3OC)cc2)cc1
InChIInChI=1S/C30H22O2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2/h3-14,17-20H,1-2H3
InChIKeyFKRHGGZDQYMMME-UHFFFAOYSA-N
XLogP6.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.17
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 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene (CID 70271277) is 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene is COc1ccccc1C#Cc1ccc(-c2ccc(C#Cc3ccccc3OC)cc2)cc1.
What is the InChIKey of 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene?
The InChIKey is FKRHGGZDQYMMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2/h3-14,17-20H,1-2H3.
What are the key properties of 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene?
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene has a molecular weight of 414.50 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 70271277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).