[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate

C34H31BrN4O7 — CID 4610655

About [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate

[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (PubChem CID 4610655) has the molecular formula C34H31BrN4O7 and a molecular weight of 687.55 g/mol. Its IUPAC name is [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
• PubChem CID: 4610655
• Molecular Formula: C34H31BrN4O7
• Molecular Weight: 687.55 g/mol
• Exact Mass: 686.14
• IUPAC Name: [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
• SMILES: CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)cc2OC)cc1
• InChI: InChI=1S/C34H31BrN4O7/c1-3-4-19-45-26-16-10-23(11-17-26)34(43)46-29-18-9-22(20-30(29)44-2)21-36-39-33(42)32(41)38-28-8-6-5-7-27(28)31(40)37-25-14-12-24(35)13-15-25/h5-18,20-21H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,39,42)
• InChIKey: JVOZFBNXWPMKPR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 144.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?

The IUPAC name of [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (CID 4610655) is [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.

What is the SMILES notation for [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?

The canonical SMILES for [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)cc2OC)cc1.

What is the InChIKey of [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?

The InChIKey is JVOZFBNXWPMKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN4O7/c1-3-4-19-45-26-16-10-23(11-17-26)34(43)46-29-18-9-22(20-30(29)44-2)21-36-39-33(42)32(41)38-28-8-6-5-7-27(28)31(40)37-25-14-12-24(35)13-15-25/h5-18,20-21H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,39,42).

What are the key properties of [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?

[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate has a molecular weight of 687.55 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is sourced from PubChem (CID 4610655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).