N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C30H22ClN5O5 — CID 6834607

About N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6834607) has the molecular formula C30H22ClN5O5 and a molecular weight of 567.99 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 6834607
• Molecular Formula: C30H22ClN5O5
• Molecular Weight: 567.99 g/mol
• Exact Mass: 567.13
• IUPAC Name: N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C1C=CC(=NNc2ccccc2Cl)C=C1C=NNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H22ClN5O5/c31-23-8-4-5-9-24(23)35-34-22-11-12-26(37)21(16-22)17-32-36-30(39)25(33-29(38)20-6-2-1-3-7-20)14-19-10-13-27-28(15-19)41-18-40-27/h1-17,35H,18H2,(H,33,38)(H,36,39)
• InChIKey: USDJIHBAUFEHAO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 6834607) is N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is O=C1C=CC(=NNc2ccccc2Cl)C=C1C=NNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1.

What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is USDJIHBAUFEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN5O5/c31-23-8-4-5-9-24(23)35-34-22-11-12-26(37)21(16-22)17-32-36-30(39)25(33-29(38)20-6-2-1-3-7-20)14-19-10-13-27-28(15-19)41-18-40-27/h1-17,35H,18H2,(H,33,38)(H,36,39).

What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 567.99 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-dien-1-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6834607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).