2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid

C26H20F6N2O5 — CID 11295861

IUPAC2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCO/N=C/c2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H20F6N2O5/c27-25(28,29)17-8-6-16(7-9-17)15-33-39-13-3-12-38-18-10-11-20(24(36)37)22(14-18)34-23(35)19-4-1-2-5-21(19)26(30,31)32/h1-2,4-11,14-15H,3,12-13H2,(H,34,35)(H,36,37)/b33-15+
InChIKeyMTSGAQITTOMICO-ROPCREHHSA-N
MW554.44 g/mol
LogP6.49
Rot. Bonds10

About 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid

2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid (PubChem CID 11295861) has the molecular formula C26H20F6N2O5 and a molecular weight of 554.44 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
PubChem CID11295861
Molecular FormulaC26H20F6N2O5
Molecular Weight554.44 g/mol
Exact Mass554.13
IUPAC Name2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCO/N=C/c2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H20F6N2O5/c27-25(28,29)17-8-6-16(7-9-17)15-33-39-13-3-12-38-18-10-11-20(24(36)37)22(14-18)34-23(35)19-4-1-2-5-21(19)26(30,31)32/h1-2,4-11,14-15H,3,12-13H2,(H,34,35)(H,36,37)/b33-15+
InChIKeyMTSGAQITTOMICO-ROPCREHHSA-N
XLogP6.49
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid (CID 11295861) is 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid is O=C(O)c1ccc(OCCCO/N=C/c2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid?
The InChIKey is MTSGAQITTOMICO-ROPCREHHSA-N. The full InChI is InChI=1S/C26H20F6N2O5/c27-25(28,29)17-8-6-16(7-9-17)15-33-39-13-3-12-38-18-10-11-20(24(36)37)22(14-18)34-23(35)19-4-1-2-5-21(19)26(30,31)32/h1-2,4-11,14-15H,3,12-13H2,(H,34,35)(H,36,37)/b33-15+.
What are the key properties of 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid?
2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid has a molecular weight of 554.44 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid is sourced from PubChem (CID 11295861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).