N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide

C25H20N2O3 — CID 1220296

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1
InChIInChI=1S/C25H20N2O3/c1-16-6-8-17(9-7-16)22-15-20(19-4-2-3-5-21(19)27-22)25(28)26-18-10-11-23-24(14-18)30-13-12-29-23/h2-11,14-15H,12-13H2,1H3,(H,26,28)
InChIKeyAVBFGEPJASDZCA-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.23
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 1220296) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID1220296
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1
InChIInChI=1S/C25H20N2O3/c1-16-6-8-17(9-7-16)22-15-20(19-4-2-3-5-21(19)27-22)25(28)26-18-10-11-23-24(14-18)30-13-12-29-23/h2-11,14-15H,12-13H2,1H3,(H,26,28)
InChIKeyAVBFGEPJASDZCA-UHFFFAOYSA-N
XLogP5.23
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide (CID 1220296) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is AVBFGEPJASDZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-16-6-8-17(9-7-16)22-15-20(19-4-2-3-5-21(19)27-22)25(28)26-18-10-11-23-24(14-18)30-13-12-29-23/h2-11,14-15H,12-13H2,1H3,(H,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1220296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).