4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C25H16N2O4 — CID 45326868

About 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 45326868) has the molecular formula C25H16N2O4 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
• PubChem CID: 45326868
• Molecular Formula: C25H16N2O4
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.11
• IUPAC Name: 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
• SMILES: N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C25H16N2O4/c26-15-19(24(28)27-22-7-3-5-16-4-1-2-6-21(16)22)14-20-12-13-23(31-20)17-8-10-18(11-9-17)25(29)30/h1-14H,(H,27,28)(H,29,30)/b19-14+
• InChIKey: GNMHMQTWNJWSCC-XMHGGMMESA-N
• XLogP: 5.34
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 45326868) is 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The InChIKey is GNMHMQTWNJWSCC-XMHGGMMESA-N. The full InChI is InChI=1S/C25H16N2O4/c26-15-19(24(28)27-22-7-3-5-16-4-1-2-6-21(16)22)14-20-12-13-23(31-20)17-8-10-18(11-9-17)25(29)30/h1-14H,(H,27,28)(H,29,30)/b19-14+.

What are the key properties of 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 45326868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).