ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate

C27H28O3 — CID 22571587

IUPACethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(-c3ccc4c(c3)C(C(C)=O)CCC4(C)C)ccc2c1
InChIInChI=1S/C27H28O3/c1-5-30-26(29)22-9-8-18-14-19(6-7-20(18)15-22)21-10-11-25-24(16-21)23(17(2)28)12-13-27(25,3)4/h6-11,14-16,23H,5,12-13H2,1-4H3
InChIKeyIYXICUZBYCSWIK-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.43
Rot. Bonds4

About ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate

ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate (PubChem CID 22571587) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate
PubChem CID22571587
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Nameethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(-c3ccc4c(c3)C(C(C)=O)CCC4(C)C)ccc2c1
InChIInChI=1S/C27H28O3/c1-5-30-26(29)22-9-8-18-14-19(6-7-20(18)15-22)21-10-11-25-24(16-21)23(17(2)28)12-13-27(25,3)4/h6-11,14-16,23H,5,12-13H2,1-4H3
InChIKeyIYXICUZBYCSWIK-UHFFFAOYSA-N
XLogP6.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate with MolForge

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Related Compounds

ethyl 6-[(8R)-8-[butyl(dimethyl)silyl]oxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]naphthalene-2-carboxylate
CID 67718968
2-O-[2-(6-acetylnaphthalene-2-carbonyl)oxyethyl] 6-O-ethyl naphthalene-2,6-dicarboxylate
CID 67965026
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
CID 54506198
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate
CID 22669240
ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate
CID 164670913
ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
CID 54174114
ethyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoate
CID 18357939
ethyl 4-(1-acetyl-4-amino-3,4-dihydro-2H-quinolin-6-yl)benzoate
CID 123208013

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate (CID 22571587) is ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate is CCOC(=O)c1ccc2cc(-c3ccc4c(c3)C(C(C)=O)CCC4(C)C)ccc2c1.
What is the InChIKey of ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate?
The InChIKey is IYXICUZBYCSWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-5-30-26(29)22-9-8-18-14-19(6-7-20(18)15-22)21-10-11-25-24(16-21)23(17(2)28)12-13-27(25,3)4/h6-11,14-16,23H,5,12-13H2,1-4H3.
What are the key properties of ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate?
ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 22571587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).