3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid

C31H20F3N3O5 — CID 89361126

About 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid

3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid (PubChem CID 89361126) has the molecular formula C31H20F3N3O5 and a molecular weight of 571.51 g/mol. Its IUPAC name is 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid
• PubChem CID: 89361126
• Molecular Formula: C31H20F3N3O5
• Molecular Weight: 571.51 g/mol
• Exact Mass: 571.14
• IUPAC Name: 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid
• SMILES: Cc1cc(C)cc(N2C(=O)/C(=N\n3c(=O)oc4c(-c5cccc(C(=O)O)c5)cccc43)c3ccc(C(F)(F)F)cc32)c1
• InChI: InChI=1S/C31H20F3N3O5/c1-16-11-17(2)13-21(12-16)36-25-15-20(31(32,33)34)9-10-23(25)26(28(36)38)35-37-24-8-4-7-22(27(24)42-30(37)41)18-5-3-6-19(14-18)29(39)40/h3-15H,1-2H3,(H,39,40)/b35-26-
• InChIKey: SOADMKGEFABXFP-JYUHDHNASA-N
• XLogP: 6.53
• TPSA: 105.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid?

The IUPAC name of 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid (CID 89361126) is 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid.

What is the SMILES notation for 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid?

The canonical SMILES for 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid is Cc1cc(C)cc(N2C(=O)/C(=N\n3c(=O)oc4c(-c5cccc(C(=O)O)c5)cccc43)c3ccc(C(F)(F)F)cc32)c1.

What is the InChIKey of 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid?

The InChIKey is SOADMKGEFABXFP-JYUHDHNASA-N. The full InChI is InChI=1S/C31H20F3N3O5/c1-16-11-17(2)13-21(12-16)36-25-15-20(31(32,33)34)9-10-23(25)26(28(36)38)35-37-24-8-4-7-22(27(24)42-30(37)41)18-5-3-6-19(14-18)29(39)40/h3-15H,1-2H3,(H,39,40)/b35-26-.

What are the key properties of 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid?

3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid has a molecular weight of 571.51 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(Z)-[1-(3,5-dimethylphenyl)-2-oxo-6-(trifluoromethyl)indol-3-ylidene]amino]-2-oxo-1,3-benzoxazol-7-yl]benzoic acid is sourced from PubChem (CID 89361126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).