methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate

C35H34N2O5 — CID 69127541

About methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate (PubChem CID 69127541) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
• PubChem CID: 69127541
• Molecular Formula: C35H34N2O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.25
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCNc2ccccc2C(=O)C2CC2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C35H34N2O5/c1-41-35(40)32(37-31-14-8-6-12-29(31)33(38)25-9-3-2-4-10-25)23-24-15-19-27(20-16-24)42-22-21-36-30-13-7-5-11-28(30)34(39)26-17-18-26/h2-16,19-20,26,32,36-37H,17-18,21-23H2,1H3
• InChIKey: RGMPPUHXUHHZOO-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	6.20
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-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate (CID 69127541) is methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNc2ccccc2C(=O)C2CC2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate?

The InChIKey is RGMPPUHXUHHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-41-35(40)32(37-31-14-8-6-12-29(31)33(38)25-9-3-2-4-10-25)23-24-15-19-27(20-16-24)42-22-21-36-30-13-7-5-11-28(30)34(39)26-17-18-26/h2-16,19-20,26,32,36-37H,17-18,21-23H2,1H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate has a molecular weight of 562.67 g/mol, XLogP of 6.20, 14 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-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).