2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate

C16H18Cl2O6 — CID 11559860

IUPAC2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)OCC(O)CO)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl2O6/c1-3-9(2)16(22)11-4-5-12(15(18)14(11)17)23-8-13(21)24-7-10(20)6-19/h4-5,10,19-20H,2-3,6-8H2,1H3
InChIKeyPKYSNQRXFXPXGU-UHFFFAOYSA-N
MW377.22 g/mol
LogP2.42
Rot. Bonds9

About 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate

2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate (PubChem CID 11559860) has the molecular formula C16H18Cl2O6 and a molecular weight of 377.22 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
PubChem CID11559860
Molecular FormulaC16H18Cl2O6
Molecular Weight377.22 g/mol
Exact Mass376.05
IUPAC Name2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)OCC(O)CO)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl2O6/c1-3-9(2)16(22)11-4-5-12(15(18)14(11)17)23-8-13(21)24-7-10(20)6-19/h4-5,10,19-20H,2-3,6-8H2,1H3
InChIKeyPKYSNQRXFXPXGU-UHFFFAOYSA-N
XLogP2.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
[(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
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 118407790
2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxyethyl 4-diphenylphosphanylbenzoate
CID 122373899
(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate
CID 154732718
sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate?
The IUPAC name of 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate (CID 11559860) is 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate is C=C(CC)C(=O)c1ccc(OCC(=O)OCC(O)CO)c(Cl)c1Cl.
What is the InChIKey of 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate?
The InChIKey is PKYSNQRXFXPXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O6/c1-3-9(2)16(22)11-4-5-12(15(18)14(11)17)23-8-13(21)24-7-10(20)6-19/h4-5,10,19-20H,2-3,6-8H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate?
2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate has a molecular weight of 377.22 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate is sourced from PubChem (CID 11559860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).