methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate

C31H30F6N2O5 — CID 86597402

About methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate

methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate (PubChem CID 86597402) has the molecular formula C31H30F6N2O5 and a molecular weight of 624.58 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate
• PubChem CID: 86597402
• Molecular Formula: C31H30F6N2O5
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.21
• IUPAC Name: methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate
• SMILES: COC(=O)c1ccc(OCCCO/N=C\c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F6N2O5/c1-29(2,3)21-8-6-19(7-9-21)18-38-44-13-5-12-43-24-10-11-25(28(41)42-4)26(17-24)39-27(40)20-14-22(30(32,33)34)16-23(15-20)31(35,36)37/h6-11,14-18H,5,12-13H2,1-4H3,(H,39,40)/b38-18-
• InChIKey: XUKAVDJZLNJFQF-FRKGHFGRSA-N
• XLogP: 7.88
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate?

The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate (CID 86597402) is methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate.

What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate?

The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate is COC(=O)c1ccc(OCCCO/N=C\c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate?

The InChIKey is XUKAVDJZLNJFQF-FRKGHFGRSA-N. The full InChI is InChI=1S/C31H30F6N2O5/c1-29(2,3)21-8-6-19(7-9-21)18-38-44-13-5-12-43-24-10-11-25(28(41)42-4)26(17-24)39-27(40)20-14-22(30(32,33)34)16-23(15-20)31(35,36)37/h6-11,14-18H,5,12-13H2,1-4H3,(H,39,40)/b38-18-.

What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate?

methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate has a molecular weight of 624.58 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate is sourced from PubChem (CID 86597402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).