2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene

C28H20O — CID 121355072

IUPAC2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene
SMILESCOC(C#Cc1ccc2ccccc2c1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C28H20O/c1-29-28(20-17-23-16-18-24-11-5-6-13-26(24)21-23)27-14-8-7-12-25(27)19-15-22-9-3-2-4-10-22/h2-14,16,18,21,28H,1H3
InChIKeyWFVPYLCFHLFJQX-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.98
Rot. Bonds2

About 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene

2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene (PubChem CID 121355072) has the molecular formula C28H20O and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene.

Molecular Properties

Compound Name2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene
PubChem CID121355072
Molecular FormulaC28H20O
Molecular Weight372.47 g/mol
Exact Mass372.15
IUPAC Name2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene
SMILESCOC(C#Cc1ccc2ccccc2c1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C28H20O/c1-29-28(20-17-23-16-18-24-11-5-6-13-26(24)21-23)27-14-8-7-12-25(27)19-15-22-9-3-2-4-10-22/h2-14,16,18,21,28H,1H3
InChIKeyWFVPYLCFHLFJQX-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.98
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

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-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene
CID 121348435
1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene
CID 121355071
1-(1-methoxy-3-phenylprop-2-ynyl)naphthalene
CID 134960735
2-(2-phenylethynyl)anthracene
CID 143875510
1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene
CID 135021566
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate
CID 154719623
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
2-[2-(2-chlorophenyl)ethynyl]-6-methoxynaphthalene
CID 67211942

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene?
The IUPAC name of 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene (CID 121355072) is 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene.
What is the SMILES notation for 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene?
The canonical SMILES for 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene is COC(C#Cc1ccc2ccccc2c1)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene?
The InChIKey is WFVPYLCFHLFJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O/c1-29-28(20-17-23-16-18-24-11-5-6-13-26(24)21-23)27-14-8-7-12-25(27)19-15-22-9-3-2-4-10-22/h2-14,16,18,21,28H,1H3.
What are the key properties of 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene?
2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene has a molecular weight of 372.47 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene is sourced from PubChem (CID 121355072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).