(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C23H19ClN2O4 — CID 17266404

IUPAC(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C/c2ccc(COc3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C23H19ClN2O4/c1-28-19-7-5-16(6-8-19)14-26-23(27)17(13-25)11-21-9-10-22(30-21)15-29-20-4-2-3-18(24)12-20/h2-12H,14-15H2,1H3,(H,26,27)/b17-11+
InChIKeyYVTBXZMJVVDDNU-GZTJUZNOSA-N
MW422.87 g/mol
LogP4.74
Rot. Bonds8

About (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 17266404) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID17266404
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C/c2ccc(COc3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C23H19ClN2O4/c1-28-19-7-5-16(6-8-19)14-26-23(27)17(13-25)11-21-9-10-22(30-21)15-29-20-4-2-3-18(24)12-20/h2-12H,14-15H2,1H3,(H,26,27)/b17-11+
InChIKeyYVTBXZMJVVDDNU-GZTJUZNOSA-N
XLogP4.74
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide 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 (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 17266404) is (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(COc3cccc(Cl)c3)o2)cc1.
What is the InChIKey of (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is YVTBXZMJVVDDNU-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-28-19-7-5-16(6-8-19)14-26-23(27)17(13-25)11-21-9-10-22(30-21)15-29-20-4-2-3-18(24)12-20/h2-12H,14-15H2,1H3,(H,26,27)/b17-11+.
What are the key properties of (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 422.87 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 17266404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).