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

C18H15ClFNO3 — CID 2362118

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClFNO3/c19-16-9-14(20)5-6-15(16)18(23)24-11-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2
InChIKeyIHSXDMJDFPJRMQ-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.22
Rot. Bonds3

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

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 2362118) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID2362118
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClFNO3/c19-16-9-14(20)5-6-15(16)18(23)24-11-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2
InChIKeyIHSXDMJDFPJRMQ-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 2362118) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate is O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1Cl.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is IHSXDMJDFPJRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c19-16-9-14(20)5-6-15(16)18(23)24-11-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 347.77 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2362118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).