2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C24H19I2NO4 — CID 4768768

About 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid

2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 4768768) has the molecular formula C24H19I2NO4 and a molecular weight of 639.23 g/mol. Its IUPAC name is 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
• PubChem CID: 4768768
• Molecular Formula: C24H19I2NO4
• Molecular Weight: 639.23 g/mol
• Exact Mass: 638.94
• IUPAC Name: 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
• SMILES: Cc1ccccc1COc1c(I)cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1I
• InChI: InChI=1S/C24H19I2NO4/c1-15-7-5-6-10-18(15)14-31-22-19(25)11-16(12-20(22)26)13-21(24(29)30)27-23(28)17-8-3-2-4-9-17/h2-13H,14H2,1H3,(H,27,28)(H,29,30)
• InChIKey: FQFLBQPAOVCOBQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.23
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?

The IUPAC name of 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 4768768) is 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1ccccc1COc1c(I)cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1I.

What is the InChIKey of 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?

The InChIKey is FQFLBQPAOVCOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19I2NO4/c1-15-7-5-6-10-18(15)14-31-22-19(25)11-16(12-20(22)26)13-21(24(29)30)27-23(28)17-8-3-2-4-9-17/h2-13H,14H2,1H3,(H,27,28)(H,29,30).

What are the key properties of 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?

2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 639.23 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4768768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).