1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene

C25H20O2 — CID 121348422

IUPAC1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene
SMILESCOc1ccc(C#Cc2ccccc2C(C#Cc2ccccc2)OC)cc1
InChIInChI=1S/C25H20O2/c1-26-23-17-13-21(14-18-23)12-16-22-10-6-7-11-24(22)25(27-2)19-15-20-8-4-3-5-9-20/h3-11,13-14,17-18,25H,1-2H3
InChIKeyUPURRNJZUCRIJK-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.83
Rot. Bonds3

About 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene

1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene (PubChem CID 121348422) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene
PubChem CID121348422
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene
SMILESCOc1ccc(C#Cc2ccccc2C(C#Cc2ccccc2)OC)cc1
InChIInChI=1S/C25H20O2/c1-26-23-17-13-21(14-18-23)12-16-22-10-6-7-11-24(22)25(27-2)19-15-20-8-4-3-5-9-20/h3-11,13-14,17-18,25H,1-2H3
InChIKeyUPURRNJZUCRIJK-UHFFFAOYSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene
CID 121355072
1-(1-methoxybut-2-ynyl)-2-(2-phenylethynyl)benzene
CID 121358913
1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene
CID 121348435
1-(1-methoxy-3-phenylprop-2-ynyl)naphthalene
CID 134960735
1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene
CID 121355071
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
CID 23415442
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
CID 15881805
1-(3-chlorobut-1-ynyl)-4-methoxybenzene
CID 121218396
1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene
CID 135021566
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene (CID 121348422) is 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene is COc1ccc(C#Cc2ccccc2C(C#Cc2ccccc2)OC)cc1.
What is the InChIKey of 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene?
The InChIKey is UPURRNJZUCRIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2/c1-26-23-17-13-21(14-18-23)12-16-22-10-6-7-11-24(22)25(27-2)19-15-20-8-4-3-5-9-20/h3-11,13-14,17-18,25H,1-2H3.
What are the key properties of 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene?
1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene has a molecular weight of 352.43 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 121348422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).