[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate

C37H31F9N2O6 — CID 87607101

About [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate (PubChem CID 87607101) has the molecular formula C37H31F9N2O6 and a molecular weight of 770.64 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate
• PubChem CID: 87607101
• Molecular Formula: C37H31F9N2O6
• Molecular Weight: 770.64 g/mol
• Exact Mass: 770.20
• IUPAC Name: [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate
• SMILES: CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H15F6NO3.C18H16F3NO3/c1-9(2)12-8-15(10(3)6-16(12)27)26-29-17(28)13-7-11(18(20,21)22)4-5-14(13)19(23,24)25;1-10(2)13-9-15(11(3)8-16(13)23)22-25-17(24)12-6-4-5-7-14(12)18(19,20)21/h4-9H,1-3H3;4-10H,1-3H3/b26-15+;22-15+
• InChIKey: QYSMSSZKPFBDML-UYNBVVIASA-N
• XLogP: 9.68
• TPSA: 111.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.64
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate?

The IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate (CID 87607101) is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate.

What is the SMILES notation for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate?

The canonical SMILES for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate is CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccccc1C(F)(F)F.

What is the InChIKey of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate?

The InChIKey is QYSMSSZKPFBDML-UYNBVVIASA-N. The full InChI is InChI=1S/C19H15F6NO3.C18H16F3NO3/c1-9(2)12-8-15(10(3)6-16(12)27)26-29-17(28)13-7-11(18(20,21)22)4-5-14(13)19(23,24)25;1-10(2)13-9-15(11(3)8-16(13)23)22-25-17(24)12-6-4-5-7-14(12)18(19,20)21/h4-9H,1-3H3;4-10H,1-3H3/b26-15+;22-15+.

What are the key properties of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate?

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate has a molecular weight of 770.64 g/mol, XLogP of 9.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 87607101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).