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

C28H25Cl2N3O3 — CID 19345301

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

(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19345301) has the molecular formula C28H25Cl2N3O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 19345301
• Molecular Formula: C28H25Cl2N3O3
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.13
• IUPAC Name: (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1COc1cccc(C)c1
• InChI: InChI=1S/C28H25Cl2N3O3/c1-19-4-3-5-24(14-19)36-18-22-15-20(6-10-26(22)35-2)7-11-28(34)31-27-12-13-33(32-27)17-21-8-9-23(29)16-25(21)30/h3-16H,17-18H2,1-2H3,(H,31,32,34)/b11-7+
• InChIKey: CCGCWOBCCIOJDI-YRNVUSSQSA-N
• XLogP: 6.79
• 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	522.43
LogP ≤ 5	6.79
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-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19345301) is (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1COc1cccc(C)c1.

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

The InChIKey is CCGCWOBCCIOJDI-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3/c1-19-4-3-5-24(14-19)36-18-22-15-20(6-10-26(22)35-2)7-11-28(34)31-27-12-13-33(32-27)17-21-8-9-23(29)16-25(21)30/h3-16H,17-18H2,1-2H3,(H,31,32,34)/b11-7+.

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

(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 522.43 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19345301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).