N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C30H25N5O4 — CID 2859898

About N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 2859898) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• PubChem CID: 2859898
• Molecular Formula: C30H25N5O4
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• SMILES: CC(=Cc1ccccc1)C=C(NC(=O)c1ccccc1)C(=O)NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H25N5O4/c1-22(19-23-9-4-2-5-10-23)20-28(32-29(36)24-11-6-3-7-12-24)30(37)33-31-21-27-13-8-18-34(27)25-14-16-26(17-15-25)35(38)39/h2-21H,1H3,(H,32,36)(H,33,37)
• InChIKey: CMKHNFZCLXQGQT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 118.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The IUPAC name of N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 2859898) is N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

What is the SMILES notation for N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The canonical SMILES for N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is CC(=Cc1ccccc1)C=C(NC(=O)c1ccccc1)C(=O)NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The InChIKey is CMKHNFZCLXQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-22(19-23-9-4-2-5-10-23)20-28(32-29(36)24-11-6-3-7-12-24)30(37)33-31-21-27-13-8-18-34(27)25-14-16-26(17-15-25)35(38)39/h2-21H,1H3,(H,32,36)(H,33,37).

What are the key properties of N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 519.56 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 2859898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).