ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate

C26H30N2O3 — CID 58938586

IUPACethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2nc(C)c(=O)c3c(-c4ccc(C)cc4C)cccc32)CC1
InChIInChI=1S/C26H30N2O3/c1-5-31-26(30)19-10-12-20(13-11-19)28-23-8-6-7-22(24(23)25(29)18(4)27-28)21-14-9-16(2)15-17(21)3/h6-9,14-15,19-20H,5,10-13H2,1-4H3
InChIKeyHEAJNLLPESXZDB-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.28
Rot. Bonds4

About ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate (PubChem CID 58938586) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate
PubChem CID58938586
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nameethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2nc(C)c(=O)c3c(-c4ccc(C)cc4C)cccc32)CC1
InChIInChI=1S/C26H30N2O3/c1-5-31-26(30)19-10-12-20(13-11-19)28-23-8-6-7-22(24(23)25(29)18(4)27-28)21-14-9-16(2)15-17(21)3/h6-9,14-15,19-20H,5,10-13H2,1-4H3
InChIKeyHEAJNLLPESXZDB-UHFFFAOYSA-N
XLogP5.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate (CID 58938586) is ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2nc(C)c(=O)c3c(-c4ccc(C)cc4C)cccc32)CC1.
What is the InChIKey of ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is HEAJNLLPESXZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-5-31-26(30)19-10-12-20(13-11-19)28-23-8-6-7-22(24(23)25(29)18(4)27-28)21-14-9-16(2)15-17(21)3/h6-9,14-15,19-20H,5,10-13H2,1-4H3.
What are the key properties of ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58938586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).