5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid

C40H40N2O4 — CID 142470373

About 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid

5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid (PubChem CID 142470373) has the molecular formula C40H40N2O4 and a molecular weight of 612.77 g/mol. Its IUPAC name is 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid
• PubChem CID: 142470373
• Molecular Formula: C40H40N2O4
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.30
• IUPAC Name: 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid
• SMILES: CC(C(=O)O)C(C)(C)C(C)(C)COc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1/C=C(/C#N)C=O
• InChI: InChI=1S/C40H40N2O4/c1-29(38(44)45)40(4,5)39(2,3)28-46-37-25-31(18-21-33(37)24-32(26-41)27-43)17-16-30-19-22-36(23-20-30)42(34-12-8-6-9-13-34)35-14-10-7-11-15-35/h6-25,27,29H,28H2,1-5H3,(H,44,45)/b17-16+,32-24-
• InChIKey: BKIMSMBGRBHUDK-XTDOPQRYSA-N
• XLogP: 9.58
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid?

The IUPAC name of 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid (CID 142470373) is 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid.

What is the SMILES notation for 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid?

The canonical SMILES for 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid is CC(C(=O)O)C(C)(C)C(C)(C)COc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1/C=C(/C#N)C=O.

What is the InChIKey of 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid?

The InChIKey is BKIMSMBGRBHUDK-XTDOPQRYSA-N. The full InChI is InChI=1S/C40H40N2O4/c1-29(38(44)45)40(4,5)39(2,3)28-46-37-25-31(18-21-33(37)24-32(26-41)27-43)17-16-30-19-22-36(23-20-30)42(34-12-8-6-9-13-34)35-14-10-7-11-15-35/h6-25,27,29H,28H2,1-5H3,(H,44,45)/b17-16+,32-24-.

What are the key properties of 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid?

5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid has a molecular weight of 612.77 g/mol, XLogP of 9.58, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid is sourced from PubChem (CID 142470373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).