(E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide

C22H24Cl2FNO3 — CID 162522904

IUPAC(E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide
SMILESCON(C)C(=O)/C(C)=C/c1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2F)c(Cl)c1
InChIInChI=1S/C22H24Cl2FNO3/c1-12(2)20-19(27)7-6-15(21(20)25)11-16-17(23)9-14(10-18(16)24)8-13(3)22(28)26(4)29-5/h6-10,12,27H,11H2,1-5H3/b13-8+
InChIKeyPVBBWAGEVLJEEA-MDWZMJQESA-N
MW440.34 g/mol
LogP5.98
Rot. Bonds6

About (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide

(E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide (PubChem CID 162522904) has the molecular formula C22H24Cl2FNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide
PubChem CID162522904
Molecular FormulaC22H24Cl2FNO3
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC Name(E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide
SMILESCON(C)C(=O)/C(C)=C/c1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2F)c(Cl)c1
InChIInChI=1S/C22H24Cl2FNO3/c1-12(2)20-19(27)7-6-15(21(20)25)11-16-17(23)9-14(10-18(16)24)8-13(3)22(28)26(4)29-5/h6-10,12,27H,11H2,1-5H3/b13-8+
InChIKeyPVBBWAGEVLJEEA-MDWZMJQESA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-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-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide?
The IUPAC name of (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide (CID 162522904) is (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide?
The canonical SMILES for (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide is CON(C)C(=O)/C(C)=C/c1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2F)c(Cl)c1.
What is the InChIKey of (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide?
The InChIKey is PVBBWAGEVLJEEA-MDWZMJQESA-N. The full InChI is InChI=1S/C22H24Cl2FNO3/c1-12(2)20-19(27)7-6-15(21(20)25)11-16-17(23)9-14(10-18(16)24)8-13(3)22(28)26(4)29-5/h6-10,12,27H,11H2,1-5H3/b13-8+.
What are the key properties of (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide?
(E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide has a molecular weight of 440.34 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide is sourced from PubChem (CID 162522904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).