(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate

C19H17NO4 — CID 53092798

IUPAC(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate
SMILESCCn1cc(C(=O)Oc2ccc(OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H17NO4/c1-3-20-12-17(15-6-4-5-7-16(15)18(20)21)19(22)24-14-10-8-13(23-2)9-11-14/h4-12H,3H2,1-2H3
InChIKeyIPJBSSHNWGANOF-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.25
Rot. Bonds4

About (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate

(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092798) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate
PubChem CID53092798
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate
SMILESCCn1cc(C(=O)Oc2ccc(OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H17NO4/c1-3-20-12-17(15-6-4-5-7-16(15)18(20)21)19(22)24-14-10-8-13(23-2)9-11-14/h4-12H,3H2,1-2H3
InChIKeyIPJBSSHNWGANOF-UHFFFAOYSA-N
XLogP3.25
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate (CID 53092798) is (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate is CCn1cc(C(=O)Oc2ccc(OC)cc2)c2ccccc2c1=O.
What is the InChIKey of (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate?
The InChIKey is IPJBSSHNWGANOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-20-12-17(15-6-4-5-7-16(15)18(20)21)19(22)24-14-10-8-13(23-2)9-11-14/h4-12H,3H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate?
(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).