ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate

C25H24O4 — CID 19962328

IUPACethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(OC(C)=O)=CCC3(C)C)cc1
InChIInChI=1S/C25H24O4/c1-5-28-24(27)20-11-8-18(9-12-20)6-7-19-10-13-22-21(16-19)23(29-17(2)26)14-15-25(22,3)4/h8-14,16H,5,15H2,1-4H3
InChIKeyPNEJFYCTHWCWOW-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.85
Rot. Bonds3

About ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate

ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate (PubChem CID 19962328) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
PubChem CID19962328
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Nameethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(OC(C)=O)=CCC3(C)C)cc1
InChIInChI=1S/C25H24O4/c1-5-28-24(27)20-11-8-18(9-12-20)6-7-19-10-13-22-21(16-19)23(29-17(2)26)14-15-25(22,3)4/h8-14,16H,5,15H2,1-4H3
InChIKeyPNEJFYCTHWCWOW-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 18314557
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323753
ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 70151386
ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323730
octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 59073970
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate
CID 54312890
ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate
CID 18931456
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57172062
ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate
CID 22323716

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate (CID 19962328) is ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(OC(C)=O)=CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate?
The InChIKey is PNEJFYCTHWCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-5-28-24(27)20-11-8-18(9-12-20)6-7-19-10-13-22-21(16-19)23(29-17(2)26)14-15-25(22,3)4/h8-14,16H,5,15H2,1-4H3.
What are the key properties of ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate?
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate has a molecular weight of 388.46 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate is sourced from PubChem (CID 19962328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).