ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate

C29H27NO2 — CID 22323753

IUPACethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2ccc(C)nc2)=CCC3(C)C)cc1
InChIInChI=1S/C29H27NO2/c1-5-32-28(31)23-13-9-21(10-14-23)7-8-22-11-15-27-26(18-22)25(16-17-29(27,3)4)24-12-6-20(2)30-19-24/h6,9-16,18-19H,5,17H2,1-4H3
InChIKeyWTRPVDAFEIWXJA-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.08
Rot. Bonds3

About ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate

ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate (PubChem CID 22323753) has the molecular formula C29H27NO2 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
PubChem CID22323753
Molecular FormulaC29H27NO2
Molecular Weight421.54 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2ccc(C)nc2)=CCC3(C)C)cc1
InChIInChI=1S/C29H27NO2/c1-5-32-28(31)23-13-9-21(10-14-23)7-8-22-11-15-27-26(18-22)25(16-17-29(27,3)4)24-12-6-20(2)30-19-24/h6,9-16,18-19H,5,17H2,1-4H3
InChIKeyWTRPVDAFEIWXJA-UHFFFAOYSA-N
XLogP6.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate with MolForge

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Related Compounds

octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 59073970
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
CID 19962328
ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323730
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 18314557
ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 70151386
ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate
CID 90899573
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
4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane
CID 70033442
ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate
CID 22323716
1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene
CID 57266728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate (CID 22323753) is ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2ccc(C)nc2)=CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate?
The InChIKey is WTRPVDAFEIWXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO2/c1-5-32-28(31)23-13-9-21(10-14-23)7-8-22-11-15-27-26(18-22)25(16-17-29(27,3)4)24-12-6-20(2)30-19-24/h6,9-16,18-19H,5,17H2,1-4H3.
What are the key properties of ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate?
ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate has a molecular weight of 421.54 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 22323753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).