methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate

C35H33FN2O5 — CID 69128051

About methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate (PubChem CID 69128051) has the molecular formula C35H33FN2O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
• PubChem CID: 69128051
• Molecular Formula: C35H33FN2O5
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.24
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
• SMILES: C=C(C)C(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc(F)c1
• InChI: InChI=1S/C35H33FN2O5/c1-24(2)34(40)38(28-13-9-12-27(36)23-28)20-21-43-29-18-16-25(17-19-29)22-32(35(41)42-3)37-31-15-8-7-14-30(31)33(39)26-10-5-4-6-11-26/h4-19,23,32,37H,1,20-22H2,2-3H3
• InChIKey: VVYUNESTVGHRGW-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate (CID 69128051) is methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate is C=C(C)C(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc(F)c1.

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

The InChIKey is VVYUNESTVGHRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O5/c1-24(2)34(40)38(28-13-9-12-27(36)23-28)20-21-43-29-18-16-25(17-19-29)22-32(35(41)42-3)37-31-15-8-7-14-30(31)33(39)26-10-5-4-6-11-26/h4-19,23,32,37H,1,20-22H2,2-3H3.

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

methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate has a molecular weight of 580.66 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[3-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69128051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).