2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C26H22ClN5O6 — CID 4204001

About 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4204001) has the molecular formula C26H22ClN5O6 and a molecular weight of 535.94 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4204001
• Molecular Formula: C26H22ClN5O6
• Molecular Weight: 535.94 g/mol
• Exact Mass: 535.13
• IUPAC Name: 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
• InChI: InChI=1S/C26H22ClN5O6/c1-31(2)18-9-7-16(8-10-18)11-21(29-25(33)19-5-3-4-6-20(19)27)26(34)30-28-14-17-12-23-24(38-15-37-23)13-22(17)32(35)36/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: YYFVSQRXNHJUNL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 135.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.94
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 4204001) is 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.

What is the InChIKey of 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YYFVSQRXNHJUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O6/c1-31(2)18-9-7-16(8-10-18)11-21(29-25(33)19-5-3-4-6-20(19)27)26(34)30-28-14-17-12-23-24(38-15-37-23)13-22(17)32(35)36/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34).

What are the key properties of 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 535.94 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[4-(dimethylamino)phenyl]-3-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4204001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).