methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate

C29H25NO6 — CID 171649015

About methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate

methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 171649015) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
• PubChem CID: 171649015
• Molecular Formula: C29H25NO6
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.17
• IUPAC Name: methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
• SMILES: COC(=O)CC(c1ccc2c(c1)OCO2)c1ccc2ccc(OCC(=O)Nc3ccccc3)cc2c1
• InChI: InChI=1S/C29H25NO6/c1-33-29(32)16-25(21-10-12-26-27(15-21)36-18-35-26)20-8-7-19-9-11-24(14-22(19)13-20)34-17-28(31)30-23-5-3-2-4-6-23/h2-15,25H,16-18H2,1H3,(H,30,31)
• InChIKey: SOWURPXWSMPYCI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate?

The IUPAC name of methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate (CID 171649015) is methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate.

What is the SMILES notation for methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate?

The canonical SMILES for methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)c1ccc2ccc(OCC(=O)Nc3ccccc3)cc2c1.

What is the InChIKey of methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate?

The InChIKey is SOWURPXWSMPYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-33-29(32)16-25(21-10-12-26-27(15-21)36-18-35-26)20-8-7-19-9-11-24(14-22(19)13-20)34-17-28(31)30-23-5-3-2-4-6-23/h2-15,25H,16-18H2,1H3,(H,30,31).

What are the key properties of methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate?

methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 483.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 171649015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).