N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C27H20BrN3O3 — CID 129441268

About N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 129441268) has the molecular formula C27H20BrN3O3 and a molecular weight of 514.38 g/mol. Its IUPAC name is N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 129441268
• Molecular Formula: C27H20BrN3O3
• Molecular Weight: 514.38 g/mol
• Exact Mass: 513.07
• IUPAC Name: N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(NN=Cc1ccc(-c2ccc(Br)cc2)o1)/C(=C\c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H20BrN3O3/c28-22-13-11-20(12-14-22)25-16-15-23(34-25)18-29-31-27(33)24(17-19-7-3-1-4-8-19)30-26(32)21-9-5-2-6-10-21/h1-18H,(H,30,32)(H,31,33)/b24-17+,29-18?
• InChIKey: YPUMCYQSCNKYEZ-JNJUDCSLSA-N
• XLogP: 5.63
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.38
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 129441268) is N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(NN=Cc1ccc(-c2ccc(Br)cc2)o1)/C(=C\c1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is YPUMCYQSCNKYEZ-JNJUDCSLSA-N. The full InChI is InChI=1S/C27H20BrN3O3/c28-22-13-11-20(12-14-22)25-16-15-23(34-25)18-29-31-27(33)24(17-19-7-3-1-4-8-19)30-26(32)21-9-5-2-6-10-21/h1-18H,(H,30,32)(H,31,33)/b24-17+,29-18?.

What are the key properties of N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 514.38 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 129441268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).