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

C23H17Br2NO4 — CID 5279457

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1ccc(Br)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H17Br2NO4/c24-17-9-5-16(6-10-17)14-22(27)26-20(23(28)29)13-15-7-11-18(12-8-15)30-21-4-2-1-3-19(21)25/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13-
InChIKeyXJSNMJSEOIYAPE-MOSHPQCFSA-N
MW531.20 g/mol
LogP5.79
Rot. Bonds7

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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid (PubChem CID 5279457) 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-(4-bromophenyl)acetyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid
PubChem CID5279457
Molecular FormulaC23H17Br2NO4
Molecular Weight531.20 g/mol
Exact Mass528.95
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1ccc(Br)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H17Br2NO4/c24-17-9-5-16(6-10-17)14-22(27)26-20(23(28)29)13-15-7-11-18(12-8-15)30-21-4-2-1-3-19(21)25/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13-
InChIKeyXJSNMJSEOIYAPE-MOSHPQCFSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.20
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid (CID 5279457) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid is O=C(Cc1ccc(Br)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid?
The InChIKey is XJSNMJSEOIYAPE-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H17Br2NO4/c24-17-9-5-16(6-10-17)14-22(27)26-20(23(28)29)13-15-7-11-18(12-8-15)30-21-4-2-1-3-19(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-(4-bromophenyl)acetyl]amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-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-(4-bromophenyl)acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 5279457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).