(1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate

C19H24O4 — CID 58173607

About (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate

(1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate (PubChem CID 58173607) has the molecular formula C19H24O4 and a molecular weight of 334.51 g/mol. Its IUPAC name is (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

• Compound Name: (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate
• PubChem CID: 58173607
• Molecular Formula: C19H24O4
• Molecular Weight: 334.51 g/mol
• Exact Mass: 334.28
• IUPAC Name: (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate
• SMILES: [2H]c1c([C@@]([2H])(C(=O)OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC)C([2H])([2H])[2H])c([2H])c2c([2H])c([2H])c(OC)c([2H])c2c1[2H]
• InChI: InChI=1S/C19H24O4/c1-14(19(20)23-11-5-4-10-21-2)15-6-7-17-13-18(22-3)9-8-16(17)12-15/h6-9,12-14H,4-5,10-11H2,1-3H3/t14-/m0/s1/i1D3,4D2,5D2,6D,7D,8D,9D,10D2,11D2,12D,13D,14D
• InChIKey: CQVGYCXBXXGVSU-IXMMCVOQSA-N
• XLogP: 3.92
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate?

The IUPAC name of (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate (CID 58173607) is (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate.

What is the SMILES notation for (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate?

The canonical SMILES for (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate is [2H]c1c([C@@]([2H])(C(=O)OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC)C([2H])([2H])[2H])c([2H])c2c([2H])c([2H])c(OC)c([2H])c2c1[2H].

What is the InChIKey of (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate?

The InChIKey is CQVGYCXBXXGVSU-IXMMCVOQSA-N. The full InChI is InChI=1S/C19H24O4/c1-14(19(20)23-11-5-4-10-21-2)15-6-7-17-13-18(22-3)9-8-16(17)12-15/h6-9,12-14H,4-5,10-11H2,1-3H3/t14-/m0/s1/i1D3,4D2,5D2,6D,7D,8D,9D,10D2,11D2,12D,13D,14D.

What are the key properties of (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate?

(1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 334.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,2,2,3,3,4,4-octadeuterio-4-methoxybutyl) (2S)-2,3,3,3-tetradeuterio-2-(1,3,4,5,7,8-hexadeuterio-6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 58173607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).