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

C31H25F3N2O5 — CID 72836395

IUPAC4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(OCCCON=Cc2ccc(-c3ccccc3)cc2)ccc1C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H25F3N2O5/c32-31(33,34)25-13-11-24(12-14-25)29(37)36-28-19-26(15-16-27(28)30(38)39)40-17-4-18-41-35-20-21-7-9-23(10-8-21)22-5-2-1-3-6-22/h1-3,5-16,19-20H,4,17-18H2,(H,36,37)(H,38,39)
InChIKeyRMFRWKAUABXBSK-UHFFFAOYSA-N
MW562.54 g/mol
LogP7.14
Rot. Bonds11

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

4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 72836395) has the molecular formula C31H25F3N2O5 and a molecular weight of 562.54 g/mol. Its IUPAC name is 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
PubChem CID72836395
Molecular FormulaC31H25F3N2O5
Molecular Weight562.54 g/mol
Exact Mass562.17
IUPAC Name4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(OCCCON=Cc2ccc(-c3ccccc3)cc2)ccc1C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H25F3N2O5/c32-31(33,34)25-13-11-24(12-14-25)29(37)36-28-19-26(15-16-27(28)30(38)39)40-17-4-18-41-35-20-21-7-9-23(10-8-21)22-5-2-1-3-6-22/h1-3,5-16,19-20H,4,17-18H2,(H,36,37)(H,38,39)
InChIKeyRMFRWKAUABXBSK-UHFFFAOYSA-N
XLogP7.14
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 57.14
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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Related Compounds

2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
CID 72959512
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
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-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 72968076
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-[(E)-methoxyiminomethyl]benzamide
CID 78778220
4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175255475

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 72836395) is 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid is O=C(Nc1cc(OCCCON=Cc2ccc(-c3ccccc3)cc2)ccc1C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The InChIKey is RMFRWKAUABXBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O5/c32-31(33,34)25-13-11-24(12-14-25)29(37)36-28-19-26(15-16-27(28)30(38)39)40-17-4-18-41-35-20-21-7-9-23(10-8-21)22-5-2-1-3-6-22/h1-3,5-16,19-20H,4,17-18H2,(H,36,37)(H,38,39).
What are the key properties of 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid has a molecular weight of 562.54 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 72836395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).