N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide

C39H39N3O4Si — CID 142672572

About N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide

N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 142672572) has the molecular formula C39H39N3O4Si and a molecular weight of 641.84 g/mol. Its IUPAC name is N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide
• PubChem CID: 142672572
• Molecular Formula: C39H39N3O4Si
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)ONC(=O)c1ccc(C=C(COc2ccc3c(c2)[nH]c2ccccc23)C(=O)Nc2cccc3ccccc23)cc1
• InChI: InChI=1S/C39H39N3O4Si/c1-39(2,3)47(4,5)46-42-38(44)28-19-17-26(18-20-28)23-29(37(43)41-34-16-10-12-27-11-6-7-13-31(27)34)25-45-30-21-22-33-32-14-8-9-15-35(32)40-36(33)24-30/h6-24,40H,25H2,1-5H3,(H,41,43)(H,42,44)
• InChIKey: TZKBCSVZUOFCNL-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide?

The IUPAC name of N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide (CID 142672572) is N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide.

What is the SMILES notation for N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide?

The canonical SMILES for N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide is CC(C)(C)[Si](C)(C)ONC(=O)c1ccc(C=C(COc2ccc3c(c2)[nH]c2ccccc23)C(=O)Nc2cccc3ccccc23)cc1.

What is the InChIKey of N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide?

The InChIKey is TZKBCSVZUOFCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O4Si/c1-39(2,3)47(4,5)46-42-38(44)28-19-17-26(18-20-28)23-29(37(43)41-34-16-10-12-27-11-6-7-13-31(27)34)25-45-30-21-22-33-32-14-8-9-15-35(32)40-36(33)24-30/h6-24,40H,25H2,1-5H3,(H,41,43)(H,42,44).

What are the key properties of N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide?

N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 641.84 g/mol, XLogP of 9.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 142672572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).