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

C30H19Cl3F5N3O3 — CID 140578774

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

2-[2-[(3-chloro-4-fluorophenyl)methoxyimino]ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 140578774) has the molecular formula C30H19Cl3F5N3O3 and a molecular weight of 670.85 g/mol. Its IUPAC name is 2-[2-[(3-chloro-4-fluorophenyl)methoxyimino]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-[(3-chloro-4-fluorophenyl)methoxyimino]ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• PubChem CID: 140578774
• Molecular Formula: C30H19Cl3F5N3O3
• Molecular Weight: 670.85 g/mol
• Exact Mass: 669.04
• IUPAC Name: 2-[2-[(3-chloro-4-fluorophenyl)methoxyimino]ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• SMILES: NC(=O)c1c(CC=NOCc2ccc(F)c(Cl)c2)cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
• InChI: InChI=1S/C30H19Cl3F5N3O3/c31-21-9-15(5-6-24(21)34)14-43-40-8-7-16-10-20(18-3-1-2-4-19(18)26(16)28(39)42)25-13-29(44-41-25,30(36,37)38)17-11-22(32)27(35)23(33)12-17/h1-6,8-12H,7,13-14H2,(H2,39,42)
• InChIKey: QJCYRDJSYKRTKW-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.85
LogP ≤ 5	8.50
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-[(3-chloro-4-fluorophenyl)methoxyimino]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-[(3-chloro-4-fluorophenyl)methoxyimino]ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 140578774) is 2-[2-[(3-chloro-4-fluorophenyl)methoxyimino]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-[(3-chloro-4-fluorophenyl)methoxyimino]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-[(3-chloro-4-fluorophenyl)methoxyimino]ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is NC(=O)c1c(CC=NOCc2ccc(F)c(Cl)c2)cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12.

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

The InChIKey is QJCYRDJSYKRTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl3F5N3O3/c31-21-9-15(5-6-24(21)34)14-43-40-8-7-16-10-20(18-3-1-2-4-19(18)26(16)28(39)42)25-13-29(44-41-25,30(36,37)38)17-11-22(32)27(35)23(33)12-17/h1-6,8-12H,7,13-14H2,(H2,39,42).

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

2-[2-[(3-chloro-4-fluorophenyl)methoxyimino]ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 670.85 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-chloro-4-fluorophenyl)methoxyimino]ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 140578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).