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

C31H23Cl2F4N3O4 — CID 123721023

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

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide (PubChem CID 123721023) has the molecular formula C31H23Cl2F4N3O4 and a molecular weight of 648.44 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide
• PubChem CID: 123721023
• Molecular Formula: C31H23Cl2F4N3O4
• Molecular Weight: 648.44 g/mol
• Exact Mass: 647.10
• IUPAC Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide
• SMILES: COc1cccc(CON=CCNC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)c3ccccc23)c1
• InChI: InChI=1S/C31H23Cl2F4N3O4/c1-42-20-6-4-5-18(13-20)17-43-39-12-11-38-29(41)24-10-9-23(21-7-2-3-8-22(21)24)27-16-30(44-40-27,31(35,36)37)19-14-25(32)28(34)26(33)15-19/h2-10,12-15H,11,16-17H2,1H3,(H,38,41)
• InChIKey: YWJOFEPWBLTIJH-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.44
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide (CID 123721023) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide.

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

The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide is COc1cccc(CON=CCNC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)c3ccccc23)c1.

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

The InChIKey is YWJOFEPWBLTIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F4N3O4/c1-42-20-6-4-5-18(13-20)17-43-39-12-11-38-29(41)24-10-9-23(21-7-2-3-8-22(21)24)27-16-30(44-40-27,31(35,36)37)19-14-25(32)28(34)26(33)15-19/h2-10,12-15H,11,16-17H2,1H3,(H,38,41).

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

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide has a molecular weight of 648.44 g/mol, XLogP of 7.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 123721023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).