methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate

C30H30F3NO6 — CID 171649231

About methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate

methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate (PubChem CID 171649231) has the molecular formula C30H30F3NO6 and a molecular weight of 557.57 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate
• PubChem CID: 171649231
• Molecular Formula: C30H30F3NO6
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.20
• IUPAC Name: methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate
• SMILES: COC(=O)CC(c1ccc2c(c1)OCO2)c1ccc2ccc(OCC(=O)NC3CCC(C(F)(F)F)CC3)cc2c1
• InChI: InChI=1S/C30H30F3NO6/c1-37-29(36)15-25(20-5-11-26-27(14-20)40-17-39-26)19-3-2-18-4-10-24(13-21(18)12-19)38-16-28(35)34-23-8-6-22(7-9-23)30(31,32)33/h2-5,10-14,22-23,25H,6-9,15-17H2,1H3,(H,34,35)
• InChIKey: KMWWTPINGIRGMF-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate?

The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate (CID 171649231) is methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate.

What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate?

The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)c1ccc2ccc(OCC(=O)NC3CCC(C(F)(F)F)CC3)cc2c1.

What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate?

The InChIKey is KMWWTPINGIRGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO6/c1-37-29(36)15-25(20-5-11-26-27(14-20)40-17-39-26)19-3-2-18-4-10-24(13-21(18)12-19)38-16-28(35)34-23-8-6-22(7-9-23)30(31,32)33/h2-5,10-14,22-23,25H,6-9,15-17H2,1H3,(H,34,35).

What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate?

methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate has a molecular weight of 557.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 171649231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).