[1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

C27H21BrN2O5 — CID 6078451

About [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

[1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 6078451) has the molecular formula C27H21BrN2O5 and a molecular weight of 533.38 g/mol. Its IUPAC name is [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
• PubChem CID: 6078451
• Molecular Formula: C27H21BrN2O5
• Molecular Weight: 533.38 g/mol
• Exact Mass: 532.06
• IUPAC Name: [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)c2ccccc2Br)cc1OC
• InChI: InChI=1S/C27H21BrN2O5/c1-33-24-14-12-18(15-25(24)34-2)27(32)35-23-13-11-17-7-3-4-8-19(17)21(23)16-29-30-26(31)20-9-5-6-10-22(20)28/h3-16H,1-2H3,(H,30,31)/b29-16-
• InChIKey: WDOGHWLMTXPKMU-MWLSYYOVSA-N
• XLogP: 5.60
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The IUPAC name of [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 6078451) is [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The canonical SMILES for [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)c2ccccc2Br)cc1OC.

What is the InChIKey of [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The InChIKey is WDOGHWLMTXPKMU-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H21BrN2O5/c1-33-24-14-12-18(15-25(24)34-2)27(32)35-23-13-11-17-7-3-4-8-19(17)21(23)16-29-30-26(31)20-9-5-6-10-22(20)28/h3-16H,1-2H3,(H,30,31)/b29-16-.

What are the key properties of [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

[1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 533.38 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6078451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).