butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate

C25H22N2O4 — CID 6162538

IUPACbutyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3)o2)cc1
InChIInChI=1S/C25H22N2O4/c1-2-3-15-30-25(29)19-9-11-21(12-10-19)27-24(28)20(17-26)16-22-13-14-23(31-22)18-7-5-4-6-8-18/h4-14,16H,2-3,15H2,1H3,(H,27,28)/b20-16+
InChIKeyBZKRQOLRGNODRM-CAPFRKAQSA-N
MW414.46 g/mol
LogP5.45
Rot. Bonds8

About butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate

butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 6162538) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID6162538
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Namebutyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3)o2)cc1
InChIInChI=1S/C25H22N2O4/c1-2-3-15-30-25(29)19-9-11-21(12-10-19)27-24(28)20(17-26)16-22-13-14-23(31-22)18-7-5-4-6-8-18/h4-14,16H,2-3,15H2,1H3,(H,27,28)/b20-16+
InChIKeyBZKRQOLRGNODRM-CAPFRKAQSA-N
XLogP5.45
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate (CID 6162538) is butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3)o2)cc1.
What is the InChIKey of butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is BZKRQOLRGNODRM-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-2-3-15-30-25(29)19-9-11-21(12-10-19)27-24(28)20(17-26)16-22-13-14-23(31-22)18-7-5-4-6-8-18/h4-14,16H,2-3,15H2,1H3,(H,27,28)/b20-16+.
What are the key properties of butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate?
butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 414.46 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 6162538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).