3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one

C19H19NO4 — CID 44575038

IUPAC3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one
SMILESCOCOCc1cc(OC)ccc1-c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H19NO4/c1-22-12-24-11-14-9-15(23-2)7-8-16(14)18-10-13-5-3-4-6-17(13)19(21)20-18/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyBAJMLPGARPGKMA-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.32
Rot. Bonds6

About 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one

3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 44575038) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID44575038
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one
SMILESCOCOCc1cc(OC)ccc1-c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H19NO4/c1-22-12-24-11-14-9-15(23-2)7-8-16(14)18-10-13-5-3-4-6-17(13)19(21)20-18/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyBAJMLPGARPGKMA-UHFFFAOYSA-N
XLogP3.32
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one (CID 44575038) is 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one is COCOCc1cc(OC)ccc1-c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is BAJMLPGARPGKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-22-12-24-11-14-9-15(23-2)7-8-16(14)18-10-13-5-3-4-6-17(13)19(21)20-18/h3-10H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one?
3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 325.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(methoxymethoxymethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 44575038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).