[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

C30H22N2O5 — CID 23735681

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 23735681) has the molecular formula C30H22N2O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
• PubChem CID: 23735681
• Molecular Formula: C30H22N2O5
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.15
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H22N2O5/c33-29(31-20-12-13-27-28(16-20)36-15-14-35-27)18-37-30(34)24-17-26(32-25-11-4-3-9-23(24)25)22-10-5-7-19-6-1-2-8-21(19)22/h1-13,16-17H,14-15,18H2,(H,31,33)
• InChIKey: MHFGWOXYRGKTST-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 23735681) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?

The InChIKey is MHFGWOXYRGKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O5/c33-29(31-20-12-13-27-28(16-20)36-15-14-35-27)18-37-30(34)24-17-26(32-25-11-4-3-9-23(24)25)22-10-5-7-19-6-1-2-8-21(19)22/h1-13,16-17H,14-15,18H2,(H,31,33).

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 23735681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).