2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate

C30H33BrN2O5 — CID 70529978

About 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate

2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate (PubChem CID 70529978) has the molecular formula C30H33BrN2O5 and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate.

Molecular Properties

• Compound Name: 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate
• PubChem CID: 70529978
• Molecular Formula: C30H33BrN2O5
• Molecular Weight: 581.51 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate
• SMILES: CCC(C(=O)OCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1)c1cccc(C(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H33BrN2O5/c1-4-25(21-11-8-12-22(15-21)28(34)20-9-6-5-7-10-20)30(36)38-14-13-37-29(35)23-16-24(18-33-19(2)3)27(32)26(31)17-23/h5-12,15-17,19,25,33H,4,13-14,18,32H2,1-3H3
• InChIKey: NYSOHMHFHZTSFK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 107.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate?

The IUPAC name of 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate (CID 70529978) is 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate.

What is the SMILES notation for 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate?

The canonical SMILES for 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate is CCC(C(=O)OCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1)c1cccc(C(=O)c2ccccc2)c1.

What is the InChIKey of 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate?

The InChIKey is NYSOHMHFHZTSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O5/c1-4-25(21-11-8-12-22(15-21)28(34)20-9-6-5-7-10-20)30(36)38-14-13-37-29(35)23-16-24(18-33-19(2)3)27(32)26(31)17-23/h5-12,15-17,19,25,33H,4,13-14,18,32H2,1-3H3.

What are the key properties of 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate?

2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate has a molecular weight of 581.51 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 70529978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).