ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate

C13H16Cl2O2 — CID 55195804

IUPACethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(Cl)ccc1Cl)C(C)C
InChIInChI=1S/C13H16Cl2O2/c1-4-17-13(16)12(8(2)3)10-7-9(14)5-6-11(10)15/h5-8,12H,4H2,1-3H3
InChIKeyFHYSTYVRTMUZIA-UHFFFAOYSA-N
MW275.18 g/mol
LogP4.30
Rot. Bonds4

About ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate

ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate (PubChem CID 55195804) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
PubChem CID55195804
Molecular FormulaC13H16Cl2O2
Molecular Weight275.18 g/mol
Exact Mass274.05
IUPAC Nameethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(Cl)ccc1Cl)C(C)C
InChIInChI=1S/C13H16Cl2O2/c1-4-17-13(16)12(8(2)3)10-7-9(14)5-6-11(10)15/h5-8,12H,4H2,1-3H3
InChIKeyFHYSTYVRTMUZIA-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
CID 62963748
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
ethyl 2-[(2,5-dichlorobenzoyl)amino]propanoate
CID 61343869
ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
CID 58288191
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
2-(2,5-dichlorophenyl)propanoyl chloride
CID 117047606
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
ethyl 2-(2-amino-3,5-dichlorophenyl)propanoate
CID 106987677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate (CID 55195804) is ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate is CCOC(=O)C(c1cc(Cl)ccc1Cl)C(C)C.
What is the InChIKey of ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate?
The InChIKey is FHYSTYVRTMUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-4-17-13(16)12(8(2)3)10-7-9(14)5-6-11(10)15/h5-8,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate?
ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate has a molecular weight of 275.18 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 55195804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).