(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid

C26H22BrNO4 — CID 22148604

About (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid (PubChem CID 22148604) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid
• PubChem CID: 22148604
• Molecular Formula: C26H22BrNO4
• Molecular Weight: 492.37 g/mol
• Exact Mass: 491.07
• IUPAC Name: (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid
• SMILES: O=C(CC1Cc2ccccc2C1)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
• InChI: InChI=1S/C26H22BrNO4/c27-22-7-3-4-8-24(22)32-21-11-9-17(10-12-21)15-23(26(30)31)28-25(29)16-18-13-19-5-1-2-6-20(19)14-18/h1-12,15,18H,13-14,16H2,(H,28,29)(H,30,31)/b23-15+
• InChIKey: QRHPKQAIMFMXNW-HZHRSRAPSA-N
• XLogP: 5.59
• TPSA: 75.63 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	492.37
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid (CID 22148604) is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid is O=C(CC1Cc2ccccc2C1)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O.

What is the InChIKey of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid?

The InChIKey is QRHPKQAIMFMXNW-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H22BrNO4/c27-22-7-3-4-8-24(22)32-21-11-9-17(10-12-21)15-23(26(30)31)28-25(29)16-18-13-19-5-1-2-6-20(19)14-18/h1-12,15,18H,13-14,16H2,(H,28,29)(H,30,31)/b23-15+.

What are the key properties of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid?

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid has a molecular weight of 492.37 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 22148604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).