ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate

C29H27F3N2O4 — CID 71063101

About ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate

ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate (PubChem CID 71063101) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
• PubChem CID: 71063101
• Molecular Formula: C29H27F3N2O4
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.19
• IUPAC Name: ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
• SMILES: CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
• InChI: InChI=1S/C29H27F3N2O4/c1-2-38-25(35)17-28(18-29(30,31)32)15-14-21-16-20(10-13-24(21)26(28)36)19-8-11-23(12-9-19)34-27(37)33-22-6-4-3-5-7-22/h3-13,16H,2,14-15,17-18H2,1H3,(H2,33,34,37)
• InChIKey: FEELLZJLCIRAIL-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate?

The IUPAC name of ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate (CID 71063101) is ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate.

What is the SMILES notation for ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate?

The canonical SMILES for ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate is CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O.

What is the InChIKey of ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate?

The InChIKey is FEELLZJLCIRAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-2-38-25(35)17-28(18-29(30,31)32)15-14-21-16-20(10-13-24(21)26(28)36)19-8-11-23(12-9-19)34-27(37)33-22-6-4-3-5-7-22/h3-13,16H,2,14-15,17-18H2,1H3,(H2,33,34,37).

What are the key properties of ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate?

ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate has a molecular weight of 524.54 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate is sourced from PubChem (CID 71063101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).