(E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid

C26H26N2O4 — CID 68958012

About (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid

(E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid (PubChem CID 68958012) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
• PubChem CID: 68958012
• Molecular Formula: C26H26N2O4
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.19
• IUPAC Name: (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
• SMILES: CCO/C(=C/c1ccc(-c2cccc(N(C)C(=O)Nc3ccc(C)cc3)c2)cc1)C(=O)O
• InChI: InChI=1S/C26H26N2O4/c1-4-32-24(25(29)30)16-19-10-12-20(13-11-19)21-6-5-7-23(17-21)28(3)26(31)27-22-14-8-18(2)9-15-22/h5-17H,4H2,1-3H3,(H,27,31)(H,29,30)/b24-16+
• InChIKey: VQZZJKVBIFBQBA-LFVJCYFKSA-N
• XLogP: 5.79
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid (CID 68958012) is (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid is CCO/C(=C/c1ccc(-c2cccc(N(C)C(=O)Nc3ccc(C)cc3)c2)cc1)C(=O)O.

What is the InChIKey of (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid?

The InChIKey is VQZZJKVBIFBQBA-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-4-32-24(25(29)30)16-19-10-12-20(13-11-19)21-6-5-7-23(17-21)28(3)26(31)27-22-14-8-18(2)9-15-22/h5-17H,4H2,1-3H3,(H,27,31)(H,29,30)/b24-16+.

What are the key properties of (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid?

(E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68958012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).