methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

C25H20BrN3O7 — CID 46497401

About methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 46497401) has the molecular formula C25H20BrN3O7 and a molecular weight of 554.35 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
• PubChem CID: 46497401
• Molecular Formula: C25H20BrN3O7
• Molecular Weight: 554.35 g/mol
• Exact Mass: 553.05
• IUPAC Name: methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc(Br)ccc2OC)cc1
• InChI: InChI=1S/C25H20BrN3O7/c1-35-22-11-8-17(26)14-20(22)23(30)28-21(13-15-4-3-5-19(12-15)29(33)34)24(31)27-18-9-6-16(7-10-18)25(32)36-2/h3-14H,1-2H3,(H,27,31)(H,28,30)/b21-13-
• InChIKey: ATXJONSEECEBHI-BKUYFWCQSA-N
• XLogP: 4.56
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.35
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 46497401) is methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc(Br)ccc2OC)cc1.

What is the InChIKey of methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?

The InChIKey is ATXJONSEECEBHI-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H20BrN3O7/c1-35-22-11-8-17(26)14-20(22)23(30)28-21(13-15-4-3-5-19(12-15)29(33)34)24(31)27-18-9-6-16(7-10-18)25(32)36-2/h3-14H,1-2H3,(H,27,31)(H,28,30)/b21-13-.

What are the key properties of methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?

methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 554.35 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 46497401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).