ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate

C11H13Cl2NO4 — CID 171897131

IUPACethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO4/c1-2-18-9(16)4-8(15)11(17)10-7(13)3-6(12)5-14-10/h3,5,8,11,15,17H,2,4H2,1H3
InChIKeyQPTTYFTUCHHOCA-UHFFFAOYSA-N
MW294.13 g/mol
LogP1.74
Rot. Bonds5

About ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate

ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171897131) has the molecular formula C11H13Cl2NO4 and a molecular weight of 294.13 g/mol. Its IUPAC name is ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171897131
Molecular FormulaC11H13Cl2NO4
Molecular Weight294.13 g/mol
Exact Mass293.02
IUPAC Nameethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO4/c1-2-18-9(16)4-8(15)11(17)10-7(13)3-6(12)5-14-10/h3,5,8,11,15,17H,2,4H2,1H3
InChIKeyQPTTYFTUCHHOCA-UHFFFAOYSA-N
XLogP1.74
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
ethyl 3-(3-amino-5-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865754
1-(3,5-dichloro-2-pyridinyl)-2-methylpropan-1-ol
CID 79780293
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 2-[(3,5-dichloro-2-pyridinyl)amino]acetate
CID 60811106
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342
ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897347
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate (CID 171897131) is ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ncc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is QPTTYFTUCHHOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4/c1-2-18-9(16)4-8(15)11(17)10-7(13)3-6(12)5-14-10/h3,5,8,11,15,17H,2,4H2,1H3.
What are the key properties of ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate?
ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 294.13 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).