ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate

C24H21NO2 — CID 18314557

IUPACethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CC=C3C#N)cc1
InChIInChI=1S/C24H21NO2/c1-4-27-23(26)19-10-7-17(8-11-19)5-6-18-9-12-21-20(16-25)13-14-24(2,3)22(21)15-18/h7-13,15H,4,14H2,1-3H3
InChIKeyQIZMZLHVCVRSQB-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.85
Rot. Bonds2

About ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate

ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate (PubChem CID 18314557) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
PubChem CID18314557
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Nameethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CC=C3C#N)cc1
InChIInChI=1S/C24H21NO2/c1-4-27-23(26)19-10-7-17(8-11-19)5-6-18-9-12-21-20(16-25)13-14-24(2,3)22(21)15-18/h7-13,15H,4,14H2,1-3H3
InChIKeyQIZMZLHVCVRSQB-UHFFFAOYSA-N
XLogP4.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
CID 19962328
ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323753
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate
CID 54312890
4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid
CID 19962322
octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 59073970
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
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate (CID 18314557) is ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CC=C3C#N)cc1.
What is the InChIKey of ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate?
The InChIKey is QIZMZLHVCVRSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-4-27-23(26)19-10-7-17(8-11-19)5-6-18-9-12-21-20(16-25)13-14-24(2,3)22(21)15-18/h7-13,15H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate?
ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate has a molecular weight of 355.44 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate is sourced from PubChem (CID 18314557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).