1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate

C19H18N2O3 — CID 56806353

IUPAC1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate
SMILESCc1cccc(C(C)OC(=O)Cn2ncc(=O)c3ccccc32)c1
InChIInChI=1S/C19H18N2O3/c1-13-6-5-7-15(10-13)14(2)24-19(23)12-21-17-9-4-3-8-16(17)18(22)11-20-21/h3-11,14H,12H2,1-2H3
InChIKeyCOFWHZDNWVAJEP-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.01
Rot. Bonds4

About 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate

1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate (PubChem CID 56806353) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate.

Molecular Properties

Compound Name1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate
PubChem CID56806353
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate
SMILESCc1cccc(C(C)OC(=O)Cn2ncc(=O)c3ccccc32)c1
InChIInChI=1S/C19H18N2O3/c1-13-6-5-7-15(10-13)14(2)24-19(23)12-21-17-9-4-3-8-16(17)18(22)11-20-21/h3-11,14H,12H2,1-2H3
InChIKeyCOFWHZDNWVAJEP-UHFFFAOYSA-N
XLogP3.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-N-methyl-2-(4-oxocinnolin-1-yl)acetamide
CID 95763026
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
CID 42921097
N-methoxy-N-methyl-2-(4-oxocinnolin-1-yl)acetamide
CID 47118864
2-(4-oxocinnolin-1-yl)acetate
CID 7131157
1-(2-oxopentyl)cinnolin-4-one
CID 62043361
N-(2-methoxy-4-methylphenyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 87028673
N-heptan-2-yl-2-(4-oxocinnolin-1-yl)acetamide
CID 78672212
ethyl 3-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate
CID 55415120
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 9093214
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(4-oxocinnolin-1-yl)acetamide
CID 86925735
2-(2,4-dimethylanilino)-N'-[2-(4-oxocinnolin-1-yl)acetyl]acetohydrazide
CID 9088380

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate?
The IUPAC name of 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate (CID 56806353) is 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate.
What is the SMILES notation for 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate?
The canonical SMILES for 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate is Cc1cccc(C(C)OC(=O)Cn2ncc(=O)c3ccccc32)c1.
What is the InChIKey of 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate?
The InChIKey is COFWHZDNWVAJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-6-5-7-15(10-13)14(2)24-19(23)12-21-17-9-4-3-8-16(17)18(22)11-20-21/h3-11,14H,12H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate?
1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate has a molecular weight of 322.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate is sourced from PubChem (CID 56806353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).