N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide

C25H31F3IN3O4Si — CID 59348032

About N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide

N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 59348032) has the molecular formula C25H31F3IN3O4Si and a molecular weight of 649.52 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide
• PubChem CID: 59348032
• Molecular Formula: C25H31F3IN3O4Si
• Molecular Weight: 649.52 g/mol
• Exact Mass: 649.11
• IUPAC Name: N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide
• SMILES: C=CC(=O)NCc1cc(C(=O)NOCCO[Si](C)(C)C(C)(C)C)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C25H31F3IN3O4Si/c1-7-20(33)30-14-15-12-17(24(34)32-35-10-11-36-37(5,6)25(2,3)4)23(22(28)21(15)27)31-19-9-8-16(29)13-18(19)26/h7-9,12-13,31H,1,10-11,14H2,2-6H3,(H,30,33)(H,32,34)
• InChIKey: QVSKXHULNNKNFA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide?

The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide (CID 59348032) is N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide.

What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide?

The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1cc(C(=O)NOCCO[Si](C)(C)C(C)(C)C)c(Nc2ccc(I)cc2F)c(F)c1F.

What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide?

The InChIKey is QVSKXHULNNKNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3IN3O4Si/c1-7-20(33)30-14-15-12-17(24(34)32-35-10-11-36-37(5,6)25(2,3)4)23(22(28)21(15)27)31-19-9-8-16(29)13-18(19)26/h7-9,12-13,31H,1,10-11,14H2,2-6H3,(H,30,33)(H,32,34).

What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide?

N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 649.52 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 59348032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).