methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate

C17H13NO4 — CID 142426828

IUPACmethyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc3c(=O)[nH]ccc3c2)c1
InChIInChI=1S/C17H13NO4/c1-21-17(20)12-3-2-4-13(10-12)22-14-5-6-15-11(9-14)7-8-18-16(15)19/h2-10H,1H3,(H,18,19)
InChIKeyLUKVQGJFHLPXFD-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.11
Rot. Bonds3

About methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate

methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate (PubChem CID 142426828) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate
PubChem CID142426828
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namemethyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc3c(=O)[nH]ccc3c2)c1
InChIInChI=1S/C17H13NO4/c1-21-17(20)12-3-2-4-13(10-12)22-14-5-6-15-11(9-14)7-8-18-16(15)19/h2-10H,1H3,(H,18,19)
InChIKeyLUKVQGJFHLPXFD-UHFFFAOYSA-N
XLogP3.11
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methane;6-methoxy-2H-isoquinolin-1-one
CID 143675508
methyl 4-methyl-3,5-bis(1-oxo-2H-isoquinolin-6-yl)benzoate
CID 68722321
methyl 3-[(4-methyl-1H-indol-5-yl)oxy]benzoate
CID 167505464
6-[2-(2-methoxyethoxy)ethoxy]-2H-isoquinolin-1-one
CID 18452922
methyl 3-(4-ethynylphenoxy)benzoate
CID 154815146
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
methyl 3-[(4-carbamoyl-1H-indol-5-yl)oxy]benzoate
CID 171771337
methyl 3-(3-bromo-4-formylphenoxy)benzoate
CID 59525517
CID 59716384
CID 59716384
methyl 3-[(6-chloro-2-pyridinyl)oxy]benzoate
CID 3784687
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
methyl 3-acetyloxybenzoate
CID 577969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate?
The IUPAC name of methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate (CID 142426828) is methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate.
What is the SMILES notation for methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate?
The canonical SMILES for methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate is COC(=O)c1cccc(Oc2ccc3c(=O)[nH]ccc3c2)c1.
What is the InChIKey of methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate?
The InChIKey is LUKVQGJFHLPXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-21-17(20)12-3-2-4-13(10-12)22-14-5-6-15-11(9-14)7-8-18-16(15)19/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate?
methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate has a molecular weight of 295.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate is sourced from PubChem (CID 142426828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).