ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate

C18H16FNO3 — CID 150589038

IUPACethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1Oc1cccc2c1CCN=C2
InChIInChI=1S/C18H16FNO3/c1-2-22-18(21)15-7-6-13(19)10-17(15)23-16-5-3-4-12-11-20-9-8-14(12)16/h3-7,10-11H,2,8-9H2,1H3
InChIKeyIPLXHRLMMXTPSB-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.77
Rot. Bonds4

About ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate

ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate (PubChem CID 150589038) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate
PubChem CID150589038
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1Oc1cccc2c1CCN=C2
InChIInChI=1S/C18H16FNO3/c1-2-22-18(21)15-7-6-13(19)10-17(15)23-16-5-3-4-12-11-20-9-8-14(12)16/h3-7,10-11H,2,8-9H2,1H3
InChIKeyIPLXHRLMMXTPSB-UHFFFAOYSA-N
XLogP3.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 174766801
ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate
CID 102982941
ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate
CID 170016311
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate
CID 67228085
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
CID 115935561
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate?
The IUPAC name of ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate (CID 150589038) is ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate?
The canonical SMILES for ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate is CCOC(=O)c1ccc(F)cc1Oc1cccc2c1CCN=C2.
What is the InChIKey of ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate?
The InChIKey is IPLXHRLMMXTPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-2-22-18(21)15-7-6-13(19)10-17(15)23-16-5-3-4-12-11-20-9-8-14(12)16/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate?
ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate has a molecular weight of 313.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate is sourced from PubChem (CID 150589038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).