(E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid

C27H34F3N3O2 — CID 138698936

About (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid

(E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid (PubChem CID 138698936) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid.

Molecular Properties

• Compound Name: (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid
• PubChem CID: 138698936
• Molecular Formula: C27H34F3N3O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.26
• IUPAC Name: (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid
• SMILES: C=CN(/C=C(C(=O)O)\C(/C=C(\C)CC)=C\N=C\C)/N=C(/c1cc(C)cc(C(F)(F)F)c1)C(C)CC
• InChI: InChI=1S/C27H34F3N3O2/c1-8-18(5)12-22(16-31-10-3)24(26(34)35)17-33(11-4)32-25(20(7)9-2)21-13-19(6)14-23(15-21)27(28,29)30/h10-17,20H,4,8-9H2,1-3,5-7H3,(H,34,35)/b18-12+,22-16+,24-17+,31-10+,32-25+
• InChIKey: IAQMQLJNBNQFJO-KPBUIXQMSA-N
• XLogP: 7.51
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid?

The IUPAC name of (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid (CID 138698936) is (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid.

What is the SMILES notation for (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid?

The canonical SMILES for (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid is C=CN(/C=C(C(=O)O)\C(/C=C(\C)CC)=C\N=C\C)/N=C(/c1cc(C)cc(C(F)(F)F)c1)C(C)CC.

What is the InChIKey of (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid?

The InChIKey is IAQMQLJNBNQFJO-KPBUIXQMSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-8-18(5)12-22(16-31-10-3)24(26(34)35)17-33(11-4)32-25(20(7)9-2)21-13-19(6)14-23(15-21)27(28,29)30/h10-17,20H,4,8-9H2,1-3,5-7H3,(H,34,35)/b18-12+,22-16+,24-17+,31-10+,32-25+.

What are the key properties of (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid?

(E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid has a molecular weight of 489.58 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid is sourced from PubChem (CID 138698936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).