4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid

C18H14O4 — CID 15461922

IUPAC4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid
SMILESCOc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1C(C)=O
InChIInChI=1S/C18H14O4/c1-12(19)16-11-14(7-10-17(16)22-2)4-3-13-5-8-15(9-6-13)18(20)21/h5-11H,1-2H3,(H,20,21)
InChIKeyHFGDGWSJYDDBKX-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.00
Rot. Bonds3

About 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid

4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid (PubChem CID 15461922) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid
PubChem CID15461922
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid
SMILESCOc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1C(C)=O
InChIInChI=1S/C18H14O4/c1-12(19)16-11-14(7-10-17(16)22-2)4-3-13-5-8-15(9-6-13)18(20)21/h5-11H,1-2H3,(H,20,21)
InChIKeyHFGDGWSJYDDBKX-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
1-[2-methoxy-5-(2-trimethylsilylethynyl)phenyl]ethanone
CID 70149856
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
CID 175203459
5-(4-carboxyphenoxy)-2-methoxybenzoic acid
CID 162997010
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-hydroxy-4-methoxybenzoic acid
CID 12575
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
CID 162688796

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid (CID 15461922) is 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid is COc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1C(C)=O.
What is the InChIKey of 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid?
The InChIKey is HFGDGWSJYDDBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-12(19)16-11-14(7-10-17(16)22-2)4-3-13-5-8-15(9-6-13)18(20)21/h5-11H,1-2H3,(H,20,21).
What are the key properties of 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid?
4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid is sourced from PubChem (CID 15461922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).