4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)

C35H38FN11O7 — CID 162752186

About 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)

4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) (PubChem CID 162752186) has the molecular formula C35H38FN11O7 and a molecular weight of 743.76 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal).

Molecular Properties

• Compound Name: 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
• PubChem CID: 162752186
• Molecular Formula: C35H38FN11O7
• Molecular Weight: 743.76 g/mol
• Exact Mass: 743.29
• IUPAC Name: 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
• SMILES: CNc1cc(CCOc2cc(NC)c(C(=O)O)cc2C#N)c(F)cc1C(=O)O.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1
• InChI: InChI=1S/C19H18FN3O5.2C8H10N4O/c1-22-15-6-10(14(20)7-13(15)19(26)27)3-4-28-17-8-16(23-2)12(18(24)25)5-11(17)9-21;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12/h5-8,22-23H,3-4H2,1-2H3,(H,24,25)(H,26,27);2*1-6H,9-10H2/b;2*7-1-,8-2+
• InChIKey: WCQKLLMTAHTDOM-SCCJYFDBSA-N
• XLogP: 2.16
• TPSA: 305.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.76
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)?

The IUPAC name of 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) (CID 162752186) is 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal).

What is the SMILES notation for 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)?

The canonical SMILES for 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) is CNc1cc(CCOc2cc(NC)c(C(=O)O)cc2C#N)c(F)cc1C(=O)O.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1.

What is the InChIKey of 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)?

The InChIKey is WCQKLLMTAHTDOM-SCCJYFDBSA-N. The full InChI is InChI=1S/C19H18FN3O5.2C8H10N4O/c1-22-15-6-10(14(20)7-13(15)19(26)27)3-4-28-17-8-16(23-2)12(18(24)25)5-11(17)9-21;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12/h5-8,22-23H,3-4H2,1-2H3,(H,24,25)(H,26,27);2*1-6H,9-10H2/b;2*7-1-,8-2+.

What are the key properties of 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)?

4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) has a molecular weight of 743.76 g/mol, XLogP of 2.16, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) is sourced from PubChem (CID 162752186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).