N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide

C25H21ClN2O4 — CID 142535085

About N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide

N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 142535085) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide
• PubChem CID: 142535085
• Molecular Formula: C25H21ClN2O4
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.12
• IUPAC Name: N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide
• SMILES: Cc1cc(Oc2ccc(CNC(=O)C(C#N)=Cc3ccc(O)cc3O)cc2)cc(C)c1Cl
• InChI: InChI=1S/C25H21ClN2O4/c1-15-9-22(10-16(2)24(15)26)32-21-7-3-17(4-8-21)14-28-25(31)19(13-27)11-18-5-6-20(29)12-23(18)30/h3-12,29-30H,14H2,1-2H3,(H,28,31)
• InChIKey: KAECBIBTWBIOLK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 102.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide?

The IUPAC name of N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide (CID 142535085) is N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide?

The canonical SMILES for N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide is Cc1cc(Oc2ccc(CNC(=O)C(C#N)=Cc3ccc(O)cc3O)cc2)cc(C)c1Cl.

What is the InChIKey of N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide?

The InChIKey is KAECBIBTWBIOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-9-22(10-16(2)24(15)26)32-21-7-3-17(4-8-21)14-28-25(31)19(13-27)11-18-5-6-20(29)12-23(18)30/h3-12,29-30H,14H2,1-2H3,(H,28,31).

What are the key properties of N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide?

N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 448.91 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 142535085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).