2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone

C21H19NO3 — CID 11232871

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone
SMILESCCc1cc2cc(C(=O)C3COc4ccccc4O3)ccc2nc1C
InChIInChI=1S/C21H19NO3/c1-3-14-10-16-11-15(8-9-17(16)22-13(14)2)21(23)20-12-24-18-6-4-5-7-19(18)25-20/h4-11,20H,3,12H2,1-2H3
InChIKeyDNGNUEBUEKGOGM-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.13
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone

2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone (PubChem CID 11232871) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone
PubChem CID11232871
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone
SMILESCCc1cc2cc(C(=O)C3COc4ccccc4O3)ccc2nc1C
InChIInChI=1S/C21H19NO3/c1-3-14-10-16-11-15(8-9-17(16)22-13(14)2)21(23)20-12-24-18-6-4-5-7-19(18)25-20/h4-11,20H,3,12H2,1-2H3
InChIKeyDNGNUEBUEKGOGM-UHFFFAOYSA-N
XLogP4.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone (CID 11232871) is 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone is CCc1cc2cc(C(=O)C3COc4ccccc4O3)ccc2nc1C.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone?
The InChIKey is DNGNUEBUEKGOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-3-14-10-16-11-15(8-9-17(16)22-13(14)2)21(23)20-12-24-18-6-4-5-7-19(18)25-20/h4-11,20H,3,12H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone has a molecular weight of 333.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-ethyl-2-methylquinolin-6-yl)methanone is sourced from PubChem (CID 11232871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).