tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

C28H27F2NO4 — CID 6478559

About tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (PubChem CID 6478559) has the molecular formula C28H27F2NO4 and a molecular weight of 479.52 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
• PubChem CID: 6478559
• Molecular Formula: C28H27F2NO4
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.19
• IUPAC Name: tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
• SMILES: CC(C)(C)OC(=O)C(=O)CC(=O)N(C/C=C/c1ccc(F)cc1F)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C28H27F2NO4/c1-28(2,3)35-27(34)25(32)17-26(33)31(14-6-9-21-12-13-23(29)16-24(21)30)18-19-10-11-20-7-4-5-8-22(20)15-19/h4-13,15-16H,14,17-18H2,1-3H3/b9-6+
• InChIKey: NDVXXKPALYJBBC-RMKNXTFCSA-N
• XLogP: 5.46
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?

The IUPAC name of tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (CID 6478559) is tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.

What is the SMILES notation for tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?

The canonical SMILES for tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(C/C=C/c1ccc(F)cc1F)Cc1ccc2ccccc2c1.

What is the InChIKey of tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?

The InChIKey is NDVXXKPALYJBBC-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H27F2NO4/c1-28(2,3)35-27(34)25(32)17-26(33)31(14-6-9-21-12-13-23(29)16-24(21)30)18-19-10-11-20-7-4-5-8-22(20)15-19/h4-13,15-16H,14,17-18H2,1-3H3/b9-6+.

What are the key properties of tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?

tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate has a molecular weight of 479.52 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is sourced from PubChem (CID 6478559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).