2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

C28H23Cl2F4N3O3 — CID 140578772

About 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 140578772) has the molecular formula C28H23Cl2F4N3O3 and a molecular weight of 596.41 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• PubChem CID: 140578772
• Molecular Formula: C28H23Cl2F4N3O3
• Molecular Weight: 596.41 g/mol
• Exact Mass: 595.11
• IUPAC Name: 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• SMILES: NC(=O)c1c(CC=NOCC2CCC2)cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
• InChI: InChI=1S/C28H23Cl2F4N3O3/c29-21-11-17(12-22(30)25(21)31)27(28(32,33)34)13-23(37-40-27)20-10-16(8-9-36-39-14-15-4-3-5-15)24(26(35)38)19-7-2-1-6-18(19)20/h1-2,6-7,9-12,15H,3-5,8,13-14H2,(H2,35,38)
• InChIKey: SLUSCFJBMUIIRQ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.41
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The IUPAC name of 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 140578772) is 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

What is the SMILES notation for 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The canonical SMILES for 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is NC(=O)c1c(CC=NOCC2CCC2)cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12.

What is the InChIKey of 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The InChIKey is SLUSCFJBMUIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F4N3O3/c29-21-11-17(12-22(30)25(21)31)27(28(32,33)34)13-23(37-40-27)20-10-16(8-9-36-39-14-15-4-3-5-15)24(26(35)38)19-7-2-1-6-18(19)20/h1-2,6-7,9-12,15H,3-5,8,13-14H2,(H2,35,38).

What are the key properties of 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 596.41 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 140578772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).