2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid

C25H21BrINO5 — CID 4769013

About 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid

2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid (PubChem CID 4769013) has the molecular formula C25H21BrINO5 and a molecular weight of 622.25 g/mol. Its IUPAC name is 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
• PubChem CID: 4769013
• Molecular Formula: C25H21BrINO5
• Molecular Weight: 622.25 g/mol
• Exact Mass: 620.96
• IUPAC Name: 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
• SMILES: CCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(I)c1OCc1ccccc1Br
• InChI: InChI=1S/C25H21BrINO5/c1-2-32-22-14-16(12-20(27)23(22)33-15-18-10-6-7-11-19(18)26)13-21(25(30)31)28-24(29)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,28,29)(H,30,31)
• InChIKey: NLWUMYCKGMSEFQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.25
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?

The IUPAC name of 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid (CID 4769013) is 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid.

What is the SMILES notation for 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?

The canonical SMILES for 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid is CCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(I)c1OCc1ccccc1Br.

What is the InChIKey of 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?

The InChIKey is NLWUMYCKGMSEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrINO5/c1-2-32-22-14-16(12-20(27)23(22)33-15-18-10-6-7-11-19(18)26)13-21(25(30)31)28-24(29)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,28,29)(H,30,31).

What are the key properties of 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?

2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid has a molecular weight of 622.25 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid is sourced from PubChem (CID 4769013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).