1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene

C26H22O — CID 121355071

IUPAC1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene
SMILESCOC(C#Cc1ccccc1)c1cc(C)c(C)cc1C#Cc1ccccc1
InChIInChI=1S/C26H22O/c1-20-18-24(16-14-22-10-6-4-7-11-22)25(19-21(20)2)26(27-3)17-15-23-12-8-5-9-13-23/h4-13,18-19,26H,1-3H3
InChIKeyQRWWWAJAKGHXFI-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.44
Rot. Bonds2

About 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene

1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene (PubChem CID 121355071) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene
PubChem CID121355071
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Name1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene
SMILESCOC(C#Cc1ccccc1)c1cc(C)c(C)cc1C#Cc1ccccc1
InChIInChI=1S/C26H22O/c1-20-18-24(16-14-22-10-6-4-7-11-22)25(19-21(20)2)26(27-3)17-15-23-12-8-5-9-13-23/h4-13,18-19,26H,1-3H3
InChIKeyQRWWWAJAKGHXFI-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene
CID 121348422
1-(1-methoxybut-2-ynyl)-2-(2-phenylethynyl)benzene
CID 121358913
1-(1-methoxy-3-phenylprop-2-ynyl)naphthalene
CID 134960735
1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene
CID 121348435
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118
2-methyl-4-(2-phenylethynyl)phenol
CID 59263622
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-(2-bromophenyl)-3-phenylprop-2-yn-1-ol
CID 11957893
(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene?
The IUPAC name of 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene (CID 121355071) is 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene?
The canonical SMILES for 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene is COC(C#Cc1ccccc1)c1cc(C)c(C)cc1C#Cc1ccccc1.
What is the InChIKey of 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene?
The InChIKey is QRWWWAJAKGHXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O/c1-20-18-24(16-14-22-10-6-4-7-11-22)25(19-21(20)2)26(27-3)17-15-23-12-8-5-9-13-23/h4-13,18-19,26H,1-3H3.
What are the key properties of 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene?
1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene has a molecular weight of 350.46 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 121355071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).