(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide

C39H48N4O8 — CID 16655285

About (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide

(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 16655285) has the molecular formula C39H48N4O8 and a molecular weight of 700.83 g/mol. Its IUPAC name is (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 16655285
• Molecular Formula: C39H48N4O8
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.35
• IUPAC Name: (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)NCCCNCCCCN(CCCNC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)cc2)ccc1O
• InChI: InChI=1S/C39H48N4O8/c1-50-35-27-30(9-16-33(35)45)11-18-37(47)41-23-5-22-40-21-3-4-25-43(39(49)20-13-29-7-14-32(44)15-8-29)26-6-24-42-38(48)19-12-31-10-17-34(46)36(28-31)51-2/h7-20,27-28,40,44-46H,3-6,21-26H2,1-2H3,(H,41,47)(H,42,48)/b18-11+,19-12+,20-13+
• InChIKey: GHAGJNVSUARKJW-AOZQBCRVSA-N
• XLogP: 4.47
• TPSA: 169.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide (CID 16655285) is (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCCNCCCCN(CCCNC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)cc2)ccc1O.

What is the InChIKey of (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide?

The InChIKey is GHAGJNVSUARKJW-AOZQBCRVSA-N. The full InChI is InChI=1S/C39H48N4O8/c1-50-35-27-30(9-16-33(35)45)11-18-37(47)41-23-5-22-40-21-3-4-25-43(39(49)20-13-29-7-14-32(44)15-8-29)26-6-24-42-38(48)19-12-31-10-17-34(46)36(28-31)51-2/h7-20,27-28,40,44-46H,3-6,21-26H2,1-2H3,(H,41,47)(H,42,48)/b18-11+,19-12+,20-13+.

What are the key properties of (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide?

(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 700.83 g/mol, XLogP of 4.47, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 16655285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).