2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid

C24H19BrINO5 — CID 4772680

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

2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 4772680) has the molecular formula C24H19BrINO5 and a molecular weight of 608.23 g/mol. Its IUPAC name is 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
• PubChem CID: 4772680
• Molecular Formula: C24H19BrINO5
• Molecular Weight: 608.23 g/mol
• Exact Mass: 606.95
• IUPAC Name: 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
• SMILES: COc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(I)c1OCc1ccccc1Br
• InChI: InChI=1S/C24H19BrINO5/c1-31-21-13-15(11-19(26)22(21)32-14-17-9-5-6-10-18(17)25)12-20(24(29)30)27-23(28)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,27,28)(H,29,30)
• InChIKey: KKVDUCGWPGQTOS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.23
LogP ≤ 5	5.50
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-iodo-5-methoxyphenyl]prop-2-enoic acid?

The IUPAC name of 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid (CID 4772680) is 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid.

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

The canonical SMILES for 2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(I)c1OCc1ccccc1Br.

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

The InChIKey is KKVDUCGWPGQTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrINO5/c1-31-21-13-15(11-19(26)22(21)32-14-17-9-5-6-10-18(17)25)12-20(24(29)30)27-23(28)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,27,28)(H,29,30).

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

2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 608.23 g/mol, XLogP of 5.50, 8 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-iodo-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4772680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).