2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile

C34H23NO3 — CID 102074899

IUPAC2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
SMILESCOc1ccccc1C#Cc1ccc(C#Cc2ccc(C#Cc3ccccc3C#N)c(OC)c2)c(OC)c1
InChIInChI=1S/C34H23NO3/c1-36-32-11-7-6-9-28(32)16-12-25-13-17-29(33(22-25)37-2)18-14-26-15-19-30(34(23-26)38-3)21-20-27-8-4-5-10-31(27)24-35/h4-11,13,15,17,19,22-23H,1-3H3
InChIKeyXPQJWZJBMFOZCV-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.78
Rot. Bonds3

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

2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 102074899) has the molecular formula C34H23NO3 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID102074899
Molecular FormulaC34H23NO3
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC Name2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
SMILESCOc1ccccc1C#Cc1ccc(C#Cc2ccc(C#Cc3ccccc3C#N)c(OC)c2)c(OC)c1
InChIInChI=1S/C34H23NO3/c1-36-32-11-7-6-9-28(32)16-12-25-13-17-29(33(22-25)37-2)18-14-26-15-19-30(34(23-26)38-3)21-20-27-8-4-5-10-31(27)24-35/h4-11,13,15,17,19,22-23H,1-3H3
InChIKeyXPQJWZJBMFOZCV-UHFFFAOYSA-N
XLogP5.78
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.78
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

1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene
CID 102431257
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
azane;benzene-1,2-dicarbonitrile
CID 141338892
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
4-amino-3-(2-methoxyphenoxy)benzonitrile
CID 113444296

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile (CID 102074899) is 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile is COc1ccccc1C#Cc1ccc(C#Cc2ccc(C#Cc3ccccc3C#N)c(OC)c2)c(OC)c1.
What is the InChIKey of 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is XPQJWZJBMFOZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NO3/c1-36-32-11-7-6-9-28(32)16-12-25-13-17-29(33(22-25)37-2)18-14-26-15-19-30(34(23-26)38-3)21-20-27-8-4-5-10-31(27)24-35/h4-11,13,15,17,19,22-23H,1-3H3.
What are the key properties of 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile?
2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile has a molecular weight of 493.56 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 102074899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).