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

C23H17BrINO4 — CID 5279459

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1ccc(I)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H17BrINO4/c24-19-3-1-2-4-21(19)30-18-11-7-15(8-12-18)13-20(23(28)29)26-22(27)14-16-5-9-17(25)10-6-16/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13-
InChIKeyQEINZTPCAJFAMT-MOSHPQCFSA-N
MW578.20 g/mol
LogP5.63
Rot. Bonds7

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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid (PubChem CID 5279459) has the molecular formula C23H17BrINO4 and a molecular weight of 578.20 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid
PubChem CID5279459
Molecular FormulaC23H17BrINO4
Molecular Weight578.20 g/mol
Exact Mass576.94
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1ccc(I)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H17BrINO4/c24-19-3-1-2-4-21(19)30-18-11-7-15(8-12-18)13-20(23(28)29)26-22(27)14-16-5-9-17(25)10-6-16/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13-
InChIKeyQEINZTPCAJFAMT-MOSHPQCFSA-N
XLogP5.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.20
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid (CID 5279459) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid is O=C(Cc1ccc(I)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid?
The InChIKey is QEINZTPCAJFAMT-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H17BrINO4/c24-19-3-1-2-4-21(19)30-18-11-7-15(8-12-18)13-20(23(28)29)26-22(27)14-16-5-9-17(25)10-6-16/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-iodophenyl)acetyl]amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid has a molecular weight of 578.20 g/mol, XLogP of 5.63, 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-iodophenyl)acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 5279459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).