3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide

C21H21BrClN3O5 — CID 2119964

About 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide

3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide (PubChem CID 2119964) has the molecular formula C21H21BrClN3O5 and a molecular weight of 510.77 g/mol. Its IUPAC name is 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide.

Molecular Properties

• Compound Name: 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide
• PubChem CID: 2119964
• Molecular Formula: C21H21BrClN3O5
• Molecular Weight: 510.77 g/mol
• Exact Mass: 509.04
• IUPAC Name: 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide
• SMILES: CCOc1c(Br)cc(C(=O)NN[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C21H21BrClN3O5/c1-4-31-19-14(22)7-12(8-17(19)30-3)20(28)25-24-16-10-18(27)26(21(16)29)13-6-5-11(2)15(23)9-13/h5-9,16,24H,4,10H2,1-3H3,(H,25,28)/t16-/m1/s1
• InChIKey: UAGBPNWCLJGOGQ-MRXNPFEDSA-N
• XLogP: 3.38
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.77
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide?

The IUPAC name of 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide (CID 2119964) is 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide.

What is the SMILES notation for 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide?

The canonical SMILES for 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide is CCOc1c(Br)cc(C(=O)NN[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC.

What is the InChIKey of 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide?

The InChIKey is UAGBPNWCLJGOGQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21BrClN3O5/c1-4-31-19-14(22)7-12(8-17(19)30-3)20(28)25-24-16-10-18(27)26(21(16)29)13-6-5-11(2)15(23)9-13/h5-9,16,24H,4,10H2,1-3H3,(H,25,28)/t16-/m1/s1.

What are the key properties of 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide?

3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide has a molecular weight of 510.77 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide is sourced from PubChem (CID 2119964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).