methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate

C28H28BrN3O7 — CID 91246602

About methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate

methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate (PubChem CID 91246602) has the molecular formula C28H28BrN3O7 and a molecular weight of 598.45 g/mol. Its IUPAC name is methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate
• PubChem CID: 91246602
• Molecular Formula: C28H28BrN3O7
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.11
• IUPAC Name: methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate
• SMILES: COC(=O)c1ccc(OCCN(C(=O)CCC=O)c2ccc(NC(=O)Nc3ccccc3Br)c(OC)c2)cc1
• InChI: InChI=1S/C28H28BrN3O7/c1-37-25-18-20(11-14-24(25)31-28(36)30-23-7-4-3-6-22(23)29)32(26(34)8-5-16-33)15-17-39-21-12-9-19(10-13-21)27(35)38-2/h3-4,6-7,9-14,16,18H,5,8,15,17H2,1-2H3,(H2,30,31,36)
• InChIKey: ZEHOQNFEHWPGLZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate?

The IUPAC name of methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate (CID 91246602) is methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate?

The canonical SMILES for methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate is COC(=O)c1ccc(OCCN(C(=O)CCC=O)c2ccc(NC(=O)Nc3ccccc3Br)c(OC)c2)cc1.

What is the InChIKey of methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate?

The InChIKey is ZEHOQNFEHWPGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O7/c1-37-25-18-20(11-14-24(25)31-28(36)30-23-7-4-3-6-22(23)29)32(26(34)8-5-16-33)15-17-39-21-12-9-19(10-13-21)27(35)38-2/h3-4,6-7,9-14,16,18H,5,8,15,17H2,1-2H3,(H2,30,31,36).

What are the key properties of methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate?

methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate has a molecular weight of 598.45 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 91246602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).