4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid

C21H16O2 — CID 129287794

IUPAC4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid
SMILESCCc1ccc(C#Cc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C21H16O2/c1-2-16-13-14-17(20-6-4-3-5-19(16)20)10-7-15-8-11-18(12-9-15)21(22)23/h3-6,8-9,11-14H,2H2,1H3,(H,22,23)
InChIKeyMXGRLHVGARZXHM-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.50
Rot. Bonds2

About 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid

4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid (PubChem CID 129287794) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid
PubChem CID129287794
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid
SMILESCCc1ccc(C#Cc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C21H16O2/c1-2-16-13-14-17(20-6-4-3-5-19(16)20)10-7-15-8-11-18(12-9-15)21(22)23/h3-6,8-9,11-14H,2H2,1H3,(H,22,23)
InChIKeyMXGRLHVGARZXHM-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585
4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 91120035
propanoic acid;terephthalic acid
CID 158352815
calcium;sodium;benzoic acid;hydride;propanoic acid
CID 174936920
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
4-(2-carboxyethynyl)benzoic acid
CID 11106139
methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate
CID 144819148
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid (CID 129287794) is 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid is CCc1ccc(C#Cc2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid?
The InChIKey is MXGRLHVGARZXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-2-16-13-14-17(20-6-4-3-5-19(16)20)10-7-15-8-11-18(12-9-15)21(22)23/h3-6,8-9,11-14H,2H2,1H3,(H,22,23).
What are the key properties of 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid?
4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid is sourced from PubChem (CID 129287794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).