ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate

C22H20O3 — CID 22323716

IUPACethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC2=CC3=CC(C)(C)CC(=O)C3=C2)cc1
InChIInChI=1S/C22H20O3/c1-4-25-21(24)17-9-7-15(8-10-17)5-6-16-11-18-13-22(2,3)14-20(23)19(18)12-16/h7-13H,4,14H2,1-3H3
InChIKeySXWJJLNSLYNLEI-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.01
Rot. Bonds2

About ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate

ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate (PubChem CID 22323716) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate
PubChem CID22323716
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Nameethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC2=CC3=CC(C)(C)CC(=O)C3=C2)cc1
InChIInChI=1S/C22H20O3/c1-4-25-21(24)17-9-7-15(8-10-17)5-6-16-11-18-13-22(2,3)14-20(23)19(18)12-16/h7-13H,4,14H2,1-3H3
InChIKeySXWJJLNSLYNLEI-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate with MolForge

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Related Compounds

ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
CID 19962328
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate
CID 54312890
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
CID 45378561
ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323753
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 70151386
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate (CID 22323716) is ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate is CCOC(=O)c1ccc(C#CC2=CC3=CC(C)(C)CC(=O)C3=C2)cc1.
What is the InChIKey of ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate?
The InChIKey is SXWJJLNSLYNLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-4-25-21(24)17-9-7-15(8-10-17)5-6-16-11-18-13-22(2,3)14-20(23)19(18)12-16/h7-13H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate?
ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate has a molecular weight of 332.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate is sourced from PubChem (CID 22323716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).