2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate

C20H21ClO4 — CID 25144718

IUPAC2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate
SMILES[2H]c1c([2H])c(C(=O)c2ccc(OC(C)(C(=O)OC([2H])(C)C)C([2H])([2H])[2H])cc2)c([2H])c([2H])c1Cl
InChIInChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3/i3D3,5D,6D,9D,10D,13D
InChIKeyYMTINGFKWWXKFG-WBXMUULZSA-N
MW368.89 g/mol
LogP4.68
Rot. Bonds7

About 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate

2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate (PubChem CID 25144718) has the molecular formula C20H21ClO4 and a molecular weight of 368.89 g/mol. Its IUPAC name is 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate.

Molecular Properties

Compound Name2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate
PubChem CID25144718
Molecular FormulaC20H21ClO4
Molecular Weight368.89 g/mol
Exact Mass368.16
IUPAC Name2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate
SMILES[2H]c1c([2H])c(C(=O)c2ccc(OC(C)(C(=O)OC([2H])(C)C)C([2H])([2H])[2H])cc2)c([2H])c([2H])c1Cl
InChIInChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3/i3D3,5D,6D,9D,10D,13D
InChIKeyYMTINGFKWWXKFG-WBXMUULZSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate?
The IUPAC name of 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate (CID 25144718) is 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate.
What is the SMILES notation for 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate?
The canonical SMILES for 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate is [2H]c1c([2H])c(C(=O)c2ccc(OC(C)(C(=O)OC([2H])(C)C)C([2H])([2H])[2H])cc2)c([2H])c([2H])c1Cl.
What is the InChIKey of 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate?
The InChIKey is YMTINGFKWWXKFG-WBXMUULZSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3/i3D3,5D,6D,9D,10D,13D.
What are the key properties of 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate?
2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate has a molecular weight of 368.89 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriopropan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)phenoxy]-3,3,3-trideuterio-2-methylpropanoate is sourced from PubChem (CID 25144718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).