ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate

C14H16Cl2O4 — CID 169438211

IUPACethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)c1ccc(OCC(=O)OCC)c(Cl)c1Cl
InChIInChI=1S/C14H16Cl2O4/c1-3-5-10(17)9-6-7-11(14(16)13(9)15)20-8-12(18)19-4-2/h6-7H,3-5,8H2,1-2H3/i1D3,3D2,5D2
InChIKeyPBVGBFWAEFWKMK-HJHJEWFGSA-N
MW326.23 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate

ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate (PubChem CID 169438211) has the molecular formula C14H16Cl2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate
PubChem CID169438211
Molecular FormulaC14H16Cl2O4
Molecular Weight326.23 g/mol
Exact Mass325.09
IUPAC Nameethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)c1ccc(OCC(=O)OCC)c(Cl)c1Cl
InChIInChI=1S/C14H16Cl2O4/c1-3-5-10(17)9-6-7-11(14(16)13(9)15)20-8-12(18)19-4-2/h6-7H,3-5,8H2,1-2H3/i1D3,3D2,5D2
InChIKeyPBVGBFWAEFWKMK-HJHJEWFGSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate with MolForge

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Related Compounds

2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide
CID 121001462
ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate
CID 12854005
[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium
CID 13408964
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate
CID 13409014
ethyl 2-[4-(2-aminoacetyl)-2-ethyl-3-hydroxyphenoxy]acetate
CID 67247334
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980
[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944951
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
CID 11559860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate (CID 169438211) is ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)c1ccc(OCC(=O)OCC)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate?
The InChIKey is PBVGBFWAEFWKMK-HJHJEWFGSA-N. The full InChI is InChI=1S/C14H16Cl2O4/c1-3-5-10(17)9-6-7-11(14(16)13(9)15)20-8-12(18)19-4-2/h6-7H,3-5,8H2,1-2H3/i1D3,3D2,5D2.
What are the key properties of ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate?
ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate has a molecular weight of 326.23 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate is sourced from PubChem (CID 169438211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).