N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide

C34H31N5O7 — CID 23433358

About N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide

N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide (PubChem CID 23433358) has the molecular formula C34H31N5O7 and a molecular weight of 621.65 g/mol. Its IUPAC name is N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide
• PubChem CID: 23433358
• Molecular Formula: C34H31N5O7
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.22
• IUPAC Name: N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide
• SMILES: CCOc1cc(C2=NN(C(=O)c3ccc(NC(=O)c4cccc(NC(=O)c5cccc([N+](=O)[O-])c5)c4)cc3)CCC2)ccc1OC
• InChI: InChI=1S/C34H31N5O7/c1-3-46-31-21-23(14-17-30(31)45-2)29-11-6-18-38(37-29)34(42)22-12-15-26(16-13-22)35-32(40)24-7-4-9-27(19-24)36-33(41)25-8-5-10-28(20-25)39(43)44/h4-5,7-10,12-17,19-21H,3,6,11,18H2,1-2H3,(H,35,40)(H,36,41)
• InChIKey: IOOWNWWCLKMNSU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 152.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide?

The IUPAC name of N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide (CID 23433358) is N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide.

What is the SMILES notation for N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide?

The canonical SMILES for N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide is CCOc1cc(C2=NN(C(=O)c3ccc(NC(=O)c4cccc(NC(=O)c5cccc([N+](=O)[O-])c5)c4)cc3)CCC2)ccc1OC.

What is the InChIKey of N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide?

The InChIKey is IOOWNWWCLKMNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O7/c1-3-46-31-21-23(14-17-30(31)45-2)29-11-6-18-38(37-29)34(42)22-12-15-26(16-13-22)35-32(40)24-7-4-9-27(19-24)36-33(41)25-8-5-10-28(20-25)39(43)44/h4-5,7-10,12-17,19-21H,3,6,11,18H2,1-2H3,(H,35,40)(H,36,41).

What are the key properties of N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide?

N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide has a molecular weight of 621.65 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 23433358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).