(2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H15NO4 — CID 651946

IUPAC(2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1ccc2cccc(OC(=O)c3ccc4c(c3)OCCO4)c2n1
InChIInChI=1S/C19H15NO4/c1-12-5-6-13-3-2-4-16(18(13)20-12)24-19(21)14-7-8-15-17(11-14)23-10-9-22-15/h2-8,11H,9-10H2,1H3
InChIKeyOGUUUXPDVRKQID-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.53
Rot. Bonds2

About (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate

(2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 651946) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID651946
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1ccc2cccc(OC(=O)c3ccc4c(c3)OCCO4)c2n1
InChIInChI=1S/C19H15NO4/c1-12-5-6-13-3-2-4-16(18(13)20-12)24-19(21)14-7-8-15-17(11-14)23-10-9-22-15/h2-8,11H,9-10H2,1H3
InChIKeyOGUUUXPDVRKQID-UHFFFAOYSA-N
XLogP3.53
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 651946) is (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1ccc2cccc(OC(=O)c3ccc4c(c3)OCCO4)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is OGUUUXPDVRKQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-12-5-6-13-3-2-4-16(18(13)20-12)24-19(21)14-7-8-15-17(11-14)23-10-9-22-15/h2-8,11H,9-10H2,1H3.
What are the key properties of (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 651946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).