[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate

C19H19NO4 — CID 4132410

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H19NO4/c1-23-17-8-4-7-15(11-17)19(22)24-13-18(21)20-10-9-14-5-2-3-6-16(14)12-20/h2-8,11H,9-10,12-13H2,1H3
InChIKeyGCFZOJATGQKSBZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.44
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 4132410) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate
PubChem CID4132410
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H19NO4/c1-23-17-8-4-7-15(11-17)19(22)24-13-18(21)20-10-9-14-5-2-3-6-16(14)12-20/h2-8,11H,9-10,12-13H2,1H3
InChIKeyGCFZOJATGQKSBZ-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate (CID 4132410) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is GCFZOJATGQKSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-17-8-4-7-15(11-17)19(22)24-13-18(21)20-10-9-14-5-2-3-6-16(14)12-20/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 325.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 4132410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).