2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid

C24H14O4 — CID 139949288

IUPAC2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid
SMILESO=C(O)c1cccc2c(C(=O)O)c(C#Cc3ccc4ccccc4c3)ccc12
InChIInChI=1S/C24H14O4/c25-23(26)21-7-3-6-20-19(21)13-12-17(22(20)24(27)28)11-9-15-8-10-16-4-1-2-5-18(16)14-15/h1-8,10,12-14H,(H,25,26)(H,27,28)
InChIKeySQISQGYCARQMAW-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.79
Rot. Bonds2

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

2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid (PubChem CID 139949288) has the molecular formula C24H14O4 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid
PubChem CID139949288
Molecular FormulaC24H14O4
Molecular Weight366.37 g/mol
Exact Mass366.09
IUPAC Name2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid
SMILESO=C(O)c1cccc2c(C(=O)O)c(C#Cc3ccc4ccccc4c3)ccc12
InChIInChI=1S/C24H14O4/c25-23(26)21-7-3-6-20-19(21)13-12-17(22(20)24(27)28)11-9-15-8-10-16-4-1-2-5-18(16)14-15/h1-8,10,12-14H,(H,25,26)(H,27,28)
InChIKeySQISQGYCARQMAW-UHFFFAOYSA-N
XLogP4.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid
CID 139949341
2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949297
3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949322
6-cyanonaphthalene-1-carboxylic acid
CID 22622245
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
7-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140191
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954

Frequently Asked Questions

What is the IUPAC name of 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid?
The IUPAC name of 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid (CID 139949288) is 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid.
What is the SMILES notation for 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid?
The canonical SMILES for 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid is O=C(O)c1cccc2c(C(=O)O)c(C#Cc3ccc4ccccc4c3)ccc12.
What is the InChIKey of 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid?
The InChIKey is SQISQGYCARQMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O4/c25-23(26)21-7-3-6-20-19(21)13-12-17(22(20)24(27)28)11-9-15-8-10-16-4-1-2-5-18(16)14-15/h1-8,10,12-14H,(H,25,26)(H,27,28).
What are the key properties of 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid?
2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid is sourced from PubChem (CID 139949288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).