(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

C28H25ClFN3O3 — CID 19402912

About (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19402912) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 19402912
• Molecular Formula: C28H25ClFN3O3
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.16
• IUPAC Name: (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)cc1COc1ccccc1C
• InChI: InChI=1S/C28H25ClFN3O3/c1-19-5-3-4-6-25(19)36-18-22-15-20(7-11-26(22)35-2)8-12-28(34)31-27-13-14-33(32-27)17-21-9-10-23(30)16-24(21)29/h3-16H,17-18H2,1-2H3,(H,31,32,34)/b12-8+
• InChIKey: HEEYBGBNXIBJPO-XYOKQWHBSA-N
• XLogP: 6.27
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19402912) is (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)cc1COc1ccccc1C.

What is the InChIKey of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

The InChIKey is HEEYBGBNXIBJPO-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c1-19-5-3-4-6-25(19)36-18-22-15-20(7-11-26(22)35-2)8-12-28(34)31-27-13-14-33(32-27)17-21-9-10-23(30)16-24(21)29/h3-16H,17-18H2,1-2H3,(H,31,32,34)/b12-8+.

What are the key properties of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?

(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 505.98 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19402912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).