5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate

C29H28F3NO4 — CID 58637512

IUPAC5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
SMILESCCN(CCCCCOC(=O)c1ccc(C(F)=C(F)F)cc1)c1ccc(/C=C/c2ccc(C=O)o2)cc1
InChIInChI=1S/C29H28F3NO4/c1-2-33(24-13-6-21(7-14-24)8-15-25-16-17-26(20-34)37-25)18-4-3-5-19-36-29(35)23-11-9-22(10-12-23)27(30)28(31)32/h6-17,20H,2-5,18-19H2,1H3/b15-8+
InChIKeyFQZCZHJKWQEWPJ-OVCLIPMQSA-N
MW511.54 g/mol
LogP7.65
Rot. Bonds13

About 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate

5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate (PubChem CID 58637512) has the molecular formula C29H28F3NO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate.

Molecular Properties

Compound Name5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
PubChem CID58637512
Molecular FormulaC29H28F3NO4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Name5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
SMILESCCN(CCCCCOC(=O)c1ccc(C(F)=C(F)F)cc1)c1ccc(/C=C/c2ccc(C=O)o2)cc1
InChIInChI=1S/C29H28F3NO4/c1-2-33(24-13-6-21(7-14-24)8-15-25-16-17-26(20-34)37-25)18-4-3-5-19-36-29(35)23-11-9-22(10-12-23)27(30)28(31)32/h6-17,20H,2-5,18-19H2,1H3/b15-8+
InChIKeyFQZCZHJKWQEWPJ-OVCLIPMQSA-N
XLogP7.65
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)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 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate?
The IUPAC name of 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate (CID 58637512) is 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate.
What is the SMILES notation for 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate?
The canonical SMILES for 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate is CCN(CCCCCOC(=O)c1ccc(C(F)=C(F)F)cc1)c1ccc(/C=C/c2ccc(C=O)o2)cc1.
What is the InChIKey of 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate?
The InChIKey is FQZCZHJKWQEWPJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C29H28F3NO4/c1-2-33(24-13-6-21(7-14-24)8-15-25-16-17-26(20-34)37-25)18-4-3-5-19-36-29(35)23-11-9-22(10-12-23)27(30)28(31)32/h6-17,20H,2-5,18-19H2,1H3/b15-8+.
What are the key properties of 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate?
5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate has a molecular weight of 511.54 g/mol, XLogP of 7.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate is sourced from PubChem (CID 58637512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).