[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

C23H26ClNO7 — CID 16594330

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16594330) has the molecular formula C23H26ClNO7 and a molecular weight of 463.91 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

• Compound Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
• PubChem CID: 16594330
• Molecular Formula: C23H26ClNO7
• Molecular Weight: 463.91 g/mol
• Exact Mass: 463.14
• IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
• SMILES: COc1cc(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C23H26ClNO7/c1-14(2)32-22-17(24)11-16(12-20(22)28-3)23(27)31-13-21(26)25-7-6-15-4-5-18-19(10-15)30-9-8-29-18/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,25,26)
• InChIKey: DLUZJPLQKIVIBM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.91
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?

The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (CID 16594330) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.

What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?

The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)cc(Cl)c1OC(C)C.

What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?

The InChIKey is DLUZJPLQKIVIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO7/c1-14(2)32-22-17(24)11-16(12-20(22)28-3)23(27)31-13-21(26)25-7-6-15-4-5-18-19(10-15)30-9-8-29-18/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,25,26).

What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 463.91 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16594330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).