(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid

C23H17Br2NO4 — CID 58631676

About (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid (PubChem CID 58631676) has the molecular formula C23H17Br2NO4 and a molecular weight of 531.20 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
• PubChem CID: 58631676
• Molecular Formula: C23H17Br2NO4
• Molecular Weight: 531.20 g/mol
• Exact Mass: 528.95
• IUPAC Name: (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
• SMILES: O=C(Cc1cccc(Br)c1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
• InChI: InChI=1S/C23H17Br2NO4/c24-17-5-3-4-16(12-17)14-22(27)26-20(23(28)29)13-15-8-10-18(11-9-15)30-21-7-2-1-6-19(21)25/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13-
• InChIKey: KPRPNWDJSNZVRC-MOSHPQCFSA-N
• XLogP: 5.79
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.20
LogP ≤ 5	5.79
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 (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid?

The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid (CID 58631676) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid.

What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid?

The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid is O=C(Cc1cccc(Br)c1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O.

What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid?

The InChIKey is KPRPNWDJSNZVRC-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H17Br2NO4/c24-17-5-3-4-16(12-17)14-22(27)26-20(23(28)29)13-15-8-10-18(11-9-15)30-21-7-2-1-6-19(21)25/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13-.

What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid?

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid has a molecular weight of 531.20 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 (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 58631676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).