3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one

C24H21Cl2N3O3 — CID 70049882

About 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70049882) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 70049882
• Molecular Formula: C24H21Cl2N3O3
• Molecular Weight: 470.36 g/mol
• Exact Mass: 469.10
• IUPAC Name: 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: NC1=C(C2=NNC(=O)CC2)C=CC(=C(Cc2ccc(Cl)c(Cl)c2)c2ccc(O)cc2O)C1
• InChI: InChI=1S/C24H21Cl2N3O3/c25-19-6-1-13(10-20(19)26)9-18(16-5-3-15(30)12-23(16)31)14-2-4-17(21(27)11-14)22-7-8-24(32)29-28-22/h1-6,10,12,30-31H,7-9,11,27H2,(H,29,32)
• InChIKey: RRSLRHJEAJFQSB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 107.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 70049882) is 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one is NC1=C(C2=NNC(=O)CC2)C=CC(=C(Cc2ccc(Cl)c(Cl)c2)c2ccc(O)cc2O)C1.

What is the InChIKey of 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is RRSLRHJEAJFQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c25-19-6-1-13(10-20(19)26)9-18(16-5-3-15(30)12-23(16)31)14-2-4-17(21(27)11-14)22-7-8-24(32)29-28-22/h1-6,10,12,30-31H,7-9,11,27H2,(H,29,32).

What are the key properties of 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?

3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 470.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-4-[2-(3,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethylidene]cyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70049882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).