(3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C28H30N2O6 — CID 25307091

About (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 25307091) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 25307091
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)c1cccc(O)c1
• InChI: InChI=1S/C28H30N2O6/c1-18(2)14-15-29-27(33)26(19-10-12-21(31)13-11-19)30(20-6-5-7-22(32)16-20)28(34)25-17-35-23-8-3-4-9-24(23)36-25/h3-13,16,18,25-26,31-32H,14-15,17H2,1-2H3,(H,29,33)/t25-,26-/m1/s1
• InChIKey: HJKCLRGMJQZMPS-CLJLJLNGSA-N
• XLogP: 4.17
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 25307091) is (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)c1cccc(O)c1.

What is the InChIKey of (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is HJKCLRGMJQZMPS-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-18(2)14-15-29-27(33)26(19-10-12-21(31)13-11-19)30(20-6-5-7-22(32)16-20)28(34)25-17-35-23-8-3-4-9-24(23)36-25/h3-13,16,18,25-26,31-32H,14-15,17H2,1-2H3,(H,29,33)/t25-,26-/m1/s1.

What are the key properties of (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 25307091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).