methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate

C39H36N2O6 — CID 69143103

About methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate (PubChem CID 69143103) has the molecular formula C39H36N2O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate
• PubChem CID: 69143103
• Molecular Formula: C39H36N2O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.26
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCCN(C(=O)C=Cc2ccco2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C39H36N2O6/c1-45-39(44)36(40-35-18-9-8-17-34(35)38(43)30-12-4-2-5-13-30)28-29-19-21-33(22-20-29)47-27-11-25-41(31-14-6-3-7-15-31)37(42)24-23-32-16-10-26-46-32/h2-10,12-24,26,36,40H,11,25,27-28H2,1H3
• InChIKey: WEZOGJNNBDRMFK-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate (CID 69143103) is methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCCN(C(=O)C=Cc2ccco2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate?

The InChIKey is WEZOGJNNBDRMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O6/c1-45-39(44)36(40-35-18-9-8-17-34(35)38(43)30-12-4-2-5-13-30)28-29-19-21-33(22-20-29)47-27-11-25-41(31-14-6-3-7-15-31)37(42)24-23-32-16-10-26-46-32/h2-10,12-24,26,36,40H,11,25,27-28H2,1H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate has a molecular weight of 628.73 g/mol, XLogP of 7.22, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[3-[N-[3-(furan-2-yl)prop-2-enoyl]anilino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69143103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).