methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate

C28H18O2 — CID 170459635

IUPACmethyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cccc(C#Cc3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C28H18O2/c1-30-28(29)26-17-13-21(14-18-26)9-10-22-5-4-6-23(19-22)11-12-24-15-16-25-7-2-3-8-27(25)20-24/h2-8,13-20H,1H3
InChIKeyNGLKLHXHLNOGJV-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.43
Rot. Bonds1

About methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate

methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate (PubChem CID 170459635) has the molecular formula C28H18O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
PubChem CID170459635
Molecular FormulaC28H18O2
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cccc(C#Cc3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C28H18O2/c1-30-28(29)26-17-13-21(14-18-26)9-10-22-5-4-6-23(19-22)11-12-24-15-16-25-7-2-3-8-27(25)20-24/h2-8,13-20H,1H3
InChIKeyNGLKLHXHLNOGJV-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.43
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

methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
methyl 4-(N-naphthalen-2-ylanilino)benzoate
CID 165349713

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate (CID 170459635) is methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cccc(C#Cc3ccc4ccccc4c3)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate?
The InChIKey is NGLKLHXHLNOGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2/c1-30-28(29)26-17-13-21(14-18-26)9-10-22-5-4-6-23(19-22)11-12-24-15-16-25-7-2-3-8-27(25)20-24/h2-8,13-20H,1H3.
What are the key properties of methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate?
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate has a molecular weight of 386.45 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 170459635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).