methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate

C13H16Cl2O3 — CID 62394589

IUPACmethyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-4-9(12(16)18-3)13(2,17)10-7-8(14)5-6-11(10)15/h5-7,9,17H,4H2,1-3H3
InChIKeyIDOFUVCWQAWHJV-UHFFFAOYSA-N
MW291.17 g/mol
LogP3.40
Rot. Bonds4

About methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate

methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate (PubChem CID 62394589) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate
PubChem CID62394589
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Namemethyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-4-9(12(16)18-3)13(2,17)10-7-8(14)5-6-11(10)15/h5-7,9,17H,4H2,1-3H3
InChIKeyIDOFUVCWQAWHJV-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
CID 107707781
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
ethyl 2-(butan-2-ylamino)-2-(2,5-dichlorophenyl)propanoate
CID 61025629
2-(2,5-dichlorophenyl)-2-(ethylamino)propanamide
CID 60787377
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]butanoate
CID 113253329
2-(2,5-dichlorophenyl)-2-(ethylamino)propanoic acid
CID 43753845
2-(2,5-dichlorophenyl)-4-methoxybutan-2-ol
CID 62787833
ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate
CID 117049944
(2S)-2-(2,5-dichlorophenyl)butan-2-amine
CID 130054976
methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62366157

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate?
The IUPAC name of methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate (CID 62394589) is methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate is CCC(C(=O)OC)C(C)(O)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate?
The InChIKey is IDOFUVCWQAWHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-4-9(12(16)18-3)13(2,17)10-7-8(14)5-6-11(10)15/h5-7,9,17H,4H2,1-3H3.
What are the key properties of methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate?
methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate has a molecular weight of 291.17 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate is sourced from PubChem (CID 62394589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).