N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide

C28H29IN2O5 — CID 66823913

About N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide

N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide (PubChem CID 66823913) has the molecular formula C28H29IN2O5 and a molecular weight of 600.45 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide
• PubChem CID: 66823913
• Molecular Formula: C28H29IN2O5
• Molecular Weight: 600.45 g/mol
• Exact Mass: 600.11
• IUPAC Name: N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide
• SMILES: CCOc1ccc(/C=C(\NC(=O)c2ccc(OCCc3ccc(I)cc3)cc2)C(=O)NCCO)cc1
• InChI: InChI=1S/C28H29IN2O5/c1-2-35-24-11-5-21(6-12-24)19-26(28(34)30-16-17-32)31-27(33)22-7-13-25(14-8-22)36-18-15-20-3-9-23(29)10-4-20/h3-14,19,32H,2,15-18H2,1H3,(H,30,34)(H,31,33)/b26-19-
• InChIKey: KHMDMJHWMWCYFF-XHPQRKPJSA-N
• XLogP: 4.19
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.45
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide?

The IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide (CID 66823913) is N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide?

The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccc(OCCc3ccc(I)cc3)cc2)C(=O)NCCO)cc1.

What is the InChIKey of N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide?

The InChIKey is KHMDMJHWMWCYFF-XHPQRKPJSA-N. The full InChI is InChI=1S/C28H29IN2O5/c1-2-35-24-11-5-21(6-12-24)19-26(28(34)30-16-17-32)31-27(33)22-7-13-25(14-8-22)36-18-15-20-3-9-23(29)10-4-20/h3-14,19,32H,2,15-18H2,1H3,(H,30,34)(H,31,33)/b26-19-.

What are the key properties of N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide?

N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide has a molecular weight of 600.45 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide is sourced from PubChem (CID 66823913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).