1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene

C26H22O4 — CID 170457008

IUPAC1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
SMILESCOc1cc(C#Cc2ccccc2C#Cc2cc(OC)cc(OC)c2)cc(OC)c1
InChIInChI=1S/C26H22O4/c1-27-23-13-19(14-24(17-23)28-2)9-11-21-7-5-6-8-22(21)12-10-20-15-25(29-3)18-26(16-20)30-4/h5-8,13-18H,1-4H3
InChIKeyVZZGSCRZMRWIDM-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.52
Rot. Bonds4

About 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene

1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene (PubChem CID 170457008) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
PubChem CID170457008
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
SMILESCOc1cc(C#Cc2ccccc2C#Cc2cc(OC)cc(OC)c2)cc(OC)c1
InChIInChI=1S/C26H22O4/c1-27-23-13-19(14-24(17-23)28-2)9-11-21-7-5-6-8-22(21)12-10-20-15-25(29-3)18-26(16-20)30-4/h5-8,13-18H,1-4H3
InChIKeyVZZGSCRZMRWIDM-UHFFFAOYSA-N
XLogP4.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene
CID 23727303
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene
CID 71605437
2-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920267
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene
CID 67418685
2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102074899

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene?
The IUPAC name of 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene (CID 170457008) is 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene.
What is the SMILES notation for 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene?
The canonical SMILES for 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene is COc1cc(C#Cc2ccccc2C#Cc2cc(OC)cc(OC)c2)cc(OC)c1.
What is the InChIKey of 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene?
The InChIKey is VZZGSCRZMRWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-27-23-13-19(14-24(17-23)28-2)9-11-21-7-5-6-8-22(21)12-10-20-15-25(29-3)18-26(16-20)30-4/h5-8,13-18H,1-4H3.
What are the key properties of 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene?
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene has a molecular weight of 398.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene is sourced from PubChem (CID 170457008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).