ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate

C19H17NO3 — CID 10935702

IUPACethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1N=C(c2ccc(C)cc2)c2ccccc2C1=O
InChIInChI=1S/C19H17NO3/c1-3-23-19(22)17-18(21)15-7-5-4-6-14(15)16(20-17)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3
InChIKeyWASSQKJEVXPEQH-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.96
Rot. Bonds3

About ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate

ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate (PubChem CID 10935702) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate
PubChem CID10935702
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1N=C(c2ccc(C)cc2)c2ccccc2C1=O
InChIInChI=1S/C19H17NO3/c1-3-23-19(22)17-18(21)15-7-5-4-6-14(15)16(20-17)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3
InChIKeyWASSQKJEVXPEQH-UHFFFAOYSA-N
XLogP2.96
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate (CID 10935702) is ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate is CCOC(=O)C1N=C(c2ccc(C)cc2)c2ccccc2C1=O.
What is the InChIKey of ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate?
The InChIKey is WASSQKJEVXPEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-23-19(22)17-18(21)15-7-5-4-6-14(15)16(20-17)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate?
ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate is sourced from PubChem (CID 10935702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).