2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol

C14H18Cl3NO7 — CID 173457990

IUPAC2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol
SMILESCCc1cnccc1C[C@@H](O)C(Cl)(Cl)Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H12Cl3NO.C4H6O6/c1-2-7-6-14-4-3-8(7)5-9(15)10(11,12)13;5-1(3(7)8)2(6)4(9)10/h3-4,6,9,15H,2,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m1./s1
InChIKeyIJBAPQZJOAGGQF-SBSPUUFOSA-N
MW418.66 g/mol
LogP0.80
Rot. Bonds6

About 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol

2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol (PubChem CID 173457990) has the molecular formula C14H18Cl3NO7 and a molecular weight of 418.66 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol
PubChem CID173457990
Molecular FormulaC14H18Cl3NO7
Molecular Weight418.66 g/mol
Exact Mass417.01
IUPAC Name2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol
SMILESCCc1cnccc1C[C@@H](O)C(Cl)(Cl)Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H12Cl3NO.C4H6O6/c1-2-7-6-14-4-3-8(7)5-9(15)10(11,12)13;5-1(3(7)8)2(6)4(9)10/h3-4,6,9,15H,2,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m1./s1
InChIKeyIJBAPQZJOAGGQF-SBSPUUFOSA-N
XLogP0.80
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.66
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol with MolForge

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Related Compounds

3,4-diethylpyridine;ethane
CID 90914060
1-(4-ethyl-3-pyridinyl)propan-2-one
CID 83826723
1-(3-chloro-4-pyridinyl)-3-methylbutane-2,3-diol
CID 103449011
acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol
CID 174431181
2-(3-ethyl-4-pyridinyl)-2-methylpropanoic acid
CID 115008844
1-(4-amino-3-pyridinyl)-3-ethylpentane-2,3-diol
CID 103449230
2-(2-chlorophenyl)-3-(3-chloro-4-pyridinyl)propanoic acid
CID 79439912
3-(2-hydroxypropyl)pyridine-4-carboxylic acid
CID 165349315
4-[(Z)-2-ethenylbut-2-enyl]-3-ethylpyridine
CID 173481390
2-methyl-3-(3-methyl-4-pyridinyl)propanoic acid
CID 115008773
3-(4-amino-3-pyridinyl)-2-phenylpropanoic acid
CID 81009067
ethane;(4-ethyl-3-pyridinyl)methanol;propane
CID 142370025

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol (CID 173457990) is 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol is CCc1cnccc1C[C@@H](O)C(Cl)(Cl)Cl.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol?
The InChIKey is IJBAPQZJOAGGQF-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12Cl3NO.C4H6O6/c1-2-7-6-14-4-3-8(7)5-9(15)10(11,12)13;5-1(3(7)8)2(6)4(9)10/h3-4,6,9,15H,2,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m1./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol?
2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol has a molecular weight of 418.66 g/mol, XLogP of 0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(2R)-1,1,1-trichloro-3-(3-ethyl-4-pyridinyl)propan-2-ol is sourced from PubChem (CID 173457990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).