2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone

C25H27ClN2O7 — CID 132773928

About 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone

2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 132773928) has the molecular formula C25H27ClN2O7 and a molecular weight of 502.95 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
• PubChem CID: 132773928
• Molecular Formula: C25H27ClN2O7
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
• SMILES: O=C(CC1(COc2cccc(Cl)c2)CN(C(=O)c2ccc3c(c2)OCO3)CCO1)N1CCOCC1
• InChI: InChI=1S/C25H27ClN2O7/c26-19-2-1-3-20(13-19)32-16-25(14-23(29)27-6-9-31-10-7-27)15-28(8-11-35-25)24(30)18-4-5-21-22(12-18)34-17-33-21/h1-5,12-13H,6-11,14-17H2
• InChIKey: VTYBMWJDVQBCAJ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 86.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone (CID 132773928) is 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone is O=C(CC1(COc2cccc(Cl)c2)CN(C(=O)c2ccc3c(c2)OCO3)CCO1)N1CCOCC1.

What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone?

The InChIKey is VTYBMWJDVQBCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O7/c26-19-2-1-3-20(13-19)32-16-25(14-23(29)27-6-9-31-10-7-27)15-28(8-11-35-25)24(30)18-4-5-21-22(12-18)34-17-33-21/h1-5,12-13H,6-11,14-17H2.

What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone?

2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 502.95 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxole-5-carbonyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 132773928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).