N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide

C28H22BrN3O3 — CID 58586094

About N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide

N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 58586094) has the molecular formula C28H22BrN3O3 and a molecular weight of 528.41 g/mol. Its IUPAC name is N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
• PubChem CID: 58586094
• Molecular Formula: C28H22BrN3O3
• Molecular Weight: 528.41 g/mol
• Exact Mass: 527.08
• IUPAC Name: N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
• SMILES: O=C(NCc1ccncc1)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C28H22BrN3O3/c29-24-8-4-5-9-26(24)35-23-12-10-20(11-13-23)18-25(32-27(33)22-6-2-1-3-7-22)28(34)31-19-21-14-16-30-17-15-21/h1-18H,19H2,(H,31,34)(H,32,33)/b25-18-
• InChIKey: BZARJAIZNAEAMB-BWAHOGKJSA-N
• XLogP: 5.72
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide (CID 58586094) is N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide is O=C(NCc1ccncc1)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?

The InChIKey is BZARJAIZNAEAMB-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H22BrN3O3/c29-24-8-4-5-9-26(24)35-23-12-10-20(11-13-23)18-25(32-27(33)22-6-2-1-3-7-22)28(34)31-19-21-14-16-30-17-15-21/h1-18H,19H2,(H,31,34)(H,32,33)/b25-18-.

What are the key properties of N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?

N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 528.41 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 58586094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).