1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C18H17NO4 — CID 110636223

IUPAC1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc2c(c1)C(O)CCN2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO4/c1-11-2-4-14-13(8-11)15(20)6-7-19(14)18(21)12-3-5-16-17(9-12)23-10-22-16/h2-5,8-9,15,20H,6-7,10H2,1H3
InChIKeyYJPFNUYGDMFGQL-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.81
Rot. Bonds1

About 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 110636223) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID110636223
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc2c(c1)C(O)CCN2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO4/c1-11-2-4-14-13(8-11)15(20)6-7-19(14)18(21)12-3-5-16-17(9-12)23-10-22-16/h2-5,8-9,15,20H,6-7,10H2,1H3
InChIKeyYJPFNUYGDMFGQL-UHFFFAOYSA-N
XLogP2.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 110636223) is 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1ccc2c(c1)C(O)CCN2C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is YJPFNUYGDMFGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-2-4-14-13(8-11)15(20)6-7-19(14)18(21)12-3-5-16-17(9-12)23-10-22-16/h2-5,8-9,15,20H,6-7,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 311.34 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 110636223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).