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

C26H20F6N2O6 — CID 72959512

IUPAC2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
SMILESO=C(Nc1cc(OCCCON=Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H20F6N2O6/c27-25(28,29)18-6-2-16(3-7-18)15-33-39-13-1-12-38-20-10-11-21(24(36)37)22(14-20)34-23(35)17-4-8-19(9-5-17)40-26(30,31)32/h2-11,14-15H,1,12-13H2,(H,34,35)(H,36,37)
InChIKeyMVSYLMAMVOHYOS-UHFFFAOYSA-N
MW570.44 g/mol
LogP6.37
Rot. Bonds11

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

2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid (PubChem CID 72959512) has the molecular formula C26H20F6N2O6 and a molecular weight of 570.44 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
PubChem CID72959512
Molecular FormulaC26H20F6N2O6
Molecular Weight570.44 g/mol
Exact Mass570.12
IUPAC Name2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
SMILESO=C(Nc1cc(OCCCON=Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H20F6N2O6/c27-25(28,29)18-6-2-16(3-7-18)15-33-39-13-1-12-38-20-10-11-21(24(36)37)22(14-20)34-23(35)17-4-8-19(9-5-17)40-26(30,31)32/h2-11,14-15H,1,12-13H2,(H,34,35)(H,36,37)
InChIKeyMVSYLMAMVOHYOS-UHFFFAOYSA-N
XLogP6.37
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid with MolForge

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Related Compounds

4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 72836395
2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
CID 11295861
methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 87735102
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate
CID 86597402
4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 72968076
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate
CID 86597415
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
CID 45345893
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-[(E)-methoxyiminomethyl]benzamide
CID 78778220
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 45109462

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid?
The IUPAC name of 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid (CID 72959512) is 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid?
The canonical SMILES for 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid is O=C(Nc1cc(OCCCON=Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid?
The InChIKey is MVSYLMAMVOHYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O6/c27-25(28,29)18-6-2-16(3-7-18)15-33-39-13-1-12-38-20-10-11-21(24(36)37)22(14-20)34-23(35)17-4-8-19(9-5-17)40-26(30,31)32/h2-11,14-15H,1,12-13H2,(H,34,35)(H,36,37).
What are the key properties of 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid?
2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid has a molecular weight of 570.44 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid is sourced from PubChem (CID 72959512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).