3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid

C18H10O5 — CID 68526905

IUPAC3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2cccc3ccccc23)c(C(=O)O)o1
InChIInChI=1S/C18H10O5/c19-17(20)15-10-13(16(23-15)18(21)22)9-8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10H,(H,19,20)(H,21,22)
InChIKeyIBRCVOFWRJTYEX-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.23
Rot. Bonds2

About 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid

3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid (PubChem CID 68526905) has the molecular formula C18H10O5 and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid
PubChem CID68526905
Molecular FormulaC18H10O5
Molecular Weight306.27 g/mol
Exact Mass306.05
IUPAC Name3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2cccc3ccccc23)c(C(=O)O)o1
InChIInChI=1S/C18H10O5/c19-17(20)15-10-13(16(23-15)18(21)22)9-8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10H,(H,19,20)(H,21,22)
InChIKeyIBRCVOFWRJTYEX-UHFFFAOYSA-N
XLogP3.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol
CID 67420821
5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
CID 122373167
5-naphthalen-1-ylfuran-2-carboxylic acid
CID 43332928
3-aminobenzo[g][1]benzofuran-2-carboxylic acid
CID 174973228
5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 59499662
(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one
CID 139250713
1-[2-(2-naphthalen-1-ylethynylsulfanyl)ethynyl]naphthalene
CID 138857608
benzo[f][1]benzofuran-2-carboxylic acid
CID 21450579
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074
2-(2-naphthalen-1-ylethynyl)decanedioic acid
CID 141258922
5-[hydroxy(naphthalen-1-yl)methyl]furan-2-carboxylic acid
CID 91995996

Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid?
The IUPAC name of 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid (CID 68526905) is 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid.
What is the SMILES notation for 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid?
The canonical SMILES for 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid is O=C(O)c1cc(C#Cc2cccc3ccccc23)c(C(=O)O)o1.
What is the InChIKey of 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid?
The InChIKey is IBRCVOFWRJTYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O5/c19-17(20)15-10-13(16(23-15)18(21)22)9-8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10H,(H,19,20)(H,21,22).
What are the key properties of 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid?
3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid is sourced from PubChem (CID 68526905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).