N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide

C28H21BrN2O4 — CID 22148573

About N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22148573) has the molecular formula C28H21BrN2O4 and a molecular weight of 529.39 g/mol. Its IUPAC name is N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22148573
• Molecular Formula: C28H21BrN2O4
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.07
• IUPAC Name: N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccccc1O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C28H21BrN2O4/c29-22-10-4-7-13-26(22)35-21-16-14-19(15-17-21)18-24(31-27(33)20-8-2-1-3-9-20)28(34)30-23-11-5-6-12-25(23)32/h1-18,32H,(H,30,34)(H,31,33)/b24-18+
• InChIKey: NTAQAKNGDWGQCE-HKOYGPOVSA-N
• XLogP: 6.36
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 22148573) is N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccccc1O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NTAQAKNGDWGQCE-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H21BrN2O4/c29-22-10-4-7-13-26(22)35-21-16-14-19(15-17-21)18-24(31-27(33)20-8-2-1-3-9-20)28(34)30-23-11-5-6-12-25(23)32/h1-18,32H,(H,30,34)(H,31,33)/b24-18+.

What are the key properties of N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 529.39 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22148573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).