(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide

C28H25Cl2N3O3 — CID 19395496

About (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19395496) has the molecular formula C28H25Cl2N3O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 19395496
• Molecular Formula: C28H25Cl2N3O3
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.13
• IUPAC Name: (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)cc1COc1ccc(C)cc1
• InChI: InChI=1S/C28H25Cl2N3O3/c1-19-6-10-23(11-7-19)36-18-21-14-20(8-12-27(21)35-2)9-13-28(34)32-22-15-31-33(16-22)17-24-25(29)4-3-5-26(24)30/h3-16H,17-18H2,1-2H3,(H,32,34)/b13-9+
• InChIKey: XNHSBDUWLJPDQF-UKTHLTGXSA-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-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19395496) is (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)cc1COc1ccc(C)cc1.

What is the InChIKey of (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide?

The InChIKey is XNHSBDUWLJPDQF-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3/c1-19-6-10-23(11-7-19)36-18-21-14-20(8-12-27(21)35-2)9-13-28(34)32-22-15-31-33(16-22)17-24-25(29)4-3-5-26(24)30/h3-16H,17-18H2,1-2H3,(H,32,34)/b13-9+.

What are the key properties of (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide?

(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-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-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19395496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).