methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate

C35H35ClN2O5 — CID 91578544

About methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate (PubChem CID 91578544) has the molecular formula C35H35ClN2O5 and a molecular weight of 599.13 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate
• PubChem CID: 91578544
• Molecular Formula: C35H35ClN2O5
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.22
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCCNCCC(=O)c2cccc(Cl)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C35H35ClN2O5/c1-42-35(41)32(38-31-14-6-5-13-30(31)34(40)26-9-3-2-4-10-26)23-25-15-17-29(18-16-25)43-22-8-20-37-21-19-33(39)27-11-7-12-28(36)24-27/h2-7,9-18,24,32,37-38H,8,19-23H2,1H3
• InChIKey: IIKGPBRVHOEXDT-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate (CID 91578544) is methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCCNCCC(=O)c2cccc(Cl)c2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate?

The InChIKey is IIKGPBRVHOEXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O5/c1-42-35(41)32(38-31-14-6-5-13-30(31)34(40)26-9-3-2-4-10-26)23-25-15-17-29(18-16-25)43-22-8-20-37-21-19-33(39)27-11-7-12-28(36)24-27/h2-7,9-18,24,32,37-38H,8,19-23H2,1H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate has a molecular weight of 599.13 g/mol, XLogP of 6.40, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[3-[[3-(3-chlorophenyl)-3-oxopropyl]amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 91578544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).