ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene

C57H75ClF3N3O5 — CID 145417731

About ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene

ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene (PubChem CID 145417731) has the molecular formula C57H75ClF3N3O5 and a molecular weight of 974.69 g/mol. Its IUPAC name is ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene.

Molecular Properties

• Compound Name: ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene
• PubChem CID: 145417731
• Molecular Formula: C57H75ClF3N3O5
• Molecular Weight: 974.69 g/mol
• Exact Mass: 973.53
• IUPAC Name: ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene
• SMILES: C=CC.C=CC(=C)C(C=C)=C(C)C=C(C)C.CC.CCC.CCOC(=O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(Cl)cc3C)cc2)c2ccc(OC(F)(F)F)cc2)cc1.CN
• InChI: InChI=1S/C35H32ClF3N2O5.C13H18.C3H8.C3H6.C2H6.CH5N/c1-3-45-32(42)18-19-40-33(43)26-6-4-23(5-7-26)21-31(25-10-15-29(16-11-25)46-35(37,38)39)34(44)41-28-13-8-24(9-14-28)30-17-12-27(36)20-22(30)2;1-7-11(5)13(8-2)12(6)9-10(3)4;2*1-3-2;2*1-2/h4-17,20,31H,3,18-19,21H2,1-2H3,(H,40,43)(H,41,44);7-9H,1-2,5H2,3-4,6H3;3H2,1-2H3;3H,1H2,2H3;1-2H3;2H2,1H3/b;13-12+
• InChIKey: HAMWSFSGCDUONO-BLIABCBGSA-N
• XLogP: 15.27
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.69
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene?

The IUPAC name of ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene (CID 145417731) is ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene.

What is the SMILES notation for ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene?

The canonical SMILES for ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene is C=CC.C=CC(=C)C(C=C)=C(C)C=C(C)C.CC.CCC.CCOC(=O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(Cl)cc3C)cc2)c2ccc(OC(F)(F)F)cc2)cc1.CN.

What is the InChIKey of ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene?

The InChIKey is HAMWSFSGCDUONO-BLIABCBGSA-N. The full InChI is InChI=1S/C35H32ClF3N2O5.C13H18.C3H8.C3H6.C2H6.CH5N/c1-3-45-32(42)18-19-40-33(43)26-6-4-23(5-7-26)21-31(25-10-15-29(16-11-25)46-35(37,38)39)34(44)41-28-13-8-24(9-14-28)30-17-12-27(36)20-22(30)2;1-7-11(5)13(8-2)12(6)9-10(3)4;2*1-3-2;2*1-2/h4-17,20,31H,3,18-19,21H2,1-2H3,(H,40,43)(H,41,44);7-9H,1-2,5H2,3-4,6H3;3H2,1-2H3;3H,1H2,2H3;1-2H3;2H2,1H3/b;13-12+;;;;.

What are the key properties of ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene?

ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene has a molecular weight of 974.69 g/mol, XLogP of 15.27, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene is sourced from PubChem (CID 145417731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).