2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide

C23H17Cl2NO4 — CID 11676588

About 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide

2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide (PubChem CID 11676588) has the molecular formula C23H17Cl2NO4 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide
• PubChem CID: 11676588
• Molecular Formula: C23H17Cl2NO4
• Molecular Weight: 442.30 g/mol
• Exact Mass: 441.05
• IUPAC Name: 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide
• SMILES: COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3c(Cl)cccc3Cl)c2)ccc1O
• InChI: InChI=1S/C23H17Cl2NO4/c1-30-21-12-14(9-11-20(21)28)8-10-19(27)15-4-2-5-16(13-15)26-23(29)22-17(24)6-3-7-18(22)25/h2-13,28H,1H3,(H,26,29)/b10-8+
• InChIKey: SZSAXVSCTNSAIP-CSKARUKUSA-N
• XLogP: 5.86
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.30
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide?

The IUPAC name of 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide (CID 11676588) is 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide is COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3c(Cl)cccc3Cl)c2)ccc1O.

What is the InChIKey of 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide?

The InChIKey is SZSAXVSCTNSAIP-CSKARUKUSA-N. The full InChI is InChI=1S/C23H17Cl2NO4/c1-30-21-12-14(9-11-20(21)28)8-10-19(27)15-4-2-5-16(13-15)26-23(29)22-17(24)6-3-7-18(22)25/h2-13,28H,1H3,(H,26,29)/b10-8+.

What are the key properties of 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide?

2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide has a molecular weight of 442.30 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide is sourced from PubChem (CID 11676588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).