methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

C17H13NO4 — CID 86709142

IUPACmethyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C17H13NO4/c1-21-17(20)15-16(19)14-8-7-13(9-11(14)10-18-15)22-12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyYTWDBRIDKWWANA-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.52
Rot. Bonds3

About methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate (PubChem CID 86709142) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
PubChem CID86709142
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namemethyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C17H13NO4/c1-21-17(20)15-16(19)14-8-7-13(9-11(14)10-18-15)22-12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyYTWDBRIDKWWANA-UHFFFAOYSA-N
XLogP3.52
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate (CID 86709142) is methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate is COC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O.
What is the InChIKey of methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The InChIKey is YTWDBRIDKWWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-21-17(20)15-16(19)14-8-7-13(9-11(14)10-18-15)22-12-5-3-2-4-6-12/h2-10,19H,1H3.
What are the key properties of methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 86709142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).