N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C29H25ClN4O3 — CID 3099702

About N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3099702) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3099702
• Molecular Formula: C29H25ClN4O3
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.16
• IUPAC Name: N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(-c3cccc(Cl)c3)o2)cc1
• InChI: InChI=1S/C29H25ClN4O3/c1-34(2)24-13-11-20(12-14-24)17-26(32-28(35)21-7-4-3-5-8-21)29(36)33-31-19-25-15-16-27(37-25)22-9-6-10-23(30)18-22/h3-19H,1-2H3,(H,32,35)(H,33,36)
• InChIKey: QYCMNIQCDOPXSJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3099702) is N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(-c3cccc(Cl)c3)o2)cc1.

What is the InChIKey of N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is QYCMNIQCDOPXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3/c1-34(2)24-13-11-20(12-14-24)17-26(32-28(35)21-7-4-3-5-8-21)29(36)33-31-19-25-15-16-27(37-25)22-9-6-10-23(30)18-22/h3-19H,1-2H3,(H,32,35)(H,33,36).

What are the key properties of N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 513.00 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3099702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).