7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one

C14H19NO4 — CID 141340282

IUPAC7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one
SMILESCOc1c(OC(C)N(C)C)ccc2c1COC(=O)C2
InChIInChI=1S/C14H19NO4/c1-9(15(2)3)19-12-6-5-10-7-13(16)18-8-11(10)14(12)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyQVKWXFGKCJPZEQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.58
Rot. Bonds4

About 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one

7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one (PubChem CID 141340282) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one
PubChem CID141340282
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one
SMILESCOc1c(OC(C)N(C)C)ccc2c1COC(=O)C2
InChIInChI=1S/C14H19NO4/c1-9(15(2)3)19-12-6-5-10-7-13(16)18-8-11(10)14(12)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyQVKWXFGKCJPZEQ-UHFFFAOYSA-N
XLogP1.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one?
The IUPAC name of 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one (CID 141340282) is 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one?
The canonical SMILES for 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one is COc1c(OC(C)N(C)C)ccc2c1COC(=O)C2.
What is the InChIKey of 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one?
The InChIKey is QVKWXFGKCJPZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(15(2)3)19-12-6-5-10-7-13(16)18-8-11(10)14(12)17-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one?
7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one has a molecular weight of 265.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(dimethylamino)ethoxy]-8-methoxy-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 141340282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).