(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C27H27NO7 — CID 71524305

About (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 71524305) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
• PubChem CID: 71524305
• Molecular Formula: C27H27NO7
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.18
• IUPAC Name: (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
• SMILES: COc1cc([C@H]2Oc3ccc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2CO)ccc1O
• InChI: InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5+/t25-,27-/m1/s1
• InChIKey: SUSRJKSSWXDFKP-WSHYROQVSA-N
• XLogP: 3.35
• TPSA: 117.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 71524305) is (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is COc1cc([C@H]2Oc3ccc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2CO)ccc1O.

What is the InChIKey of (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?

The InChIKey is SUSRJKSSWXDFKP-WSHYROQVSA-N. The full InChI is InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5+/t25-,27-/m1/s1.

What are the key properties of (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?

(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 477.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 71524305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).