(2,5-dichlorophenyl) 2-ethylbutanoate

C12H14Cl2O2 — CID 91695920

IUPAC(2,5-dichlorophenyl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-3-8(4-2)12(15)16-11-7-9(13)5-6-10(11)14/h5-8H,3-4H2,1-2H3
InChIKeyFITUQQZVYPVUOM-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.34
Rot. Bonds4

About (2,5-dichlorophenyl) 2-ethylbutanoate

(2,5-dichlorophenyl) 2-ethylbutanoate (PubChem CID 91695920) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 2-ethylbutanoate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) 2-ethylbutanoate
PubChem CID91695920
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name(2,5-dichlorophenyl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-3-8(4-2)12(15)16-11-7-9(13)5-6-10(11)14/h5-8H,3-4H2,1-2H3
InChIKeyFITUQQZVYPVUOM-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,5-dichlorophenyl) 2-ethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dichlorophenoxy)butanamide
CID 62901251
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
(2,3,4-trifluorophenyl) 2-ethylbutanoate
CID 91695638
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2378941
3-(2,5-dichlorophenoxy)pentanethioamide
CID 43175286
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706197
1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91694040
10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729193

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 2-ethylbutanoate?
The IUPAC name of (2,5-dichlorophenyl) 2-ethylbutanoate (CID 91695920) is (2,5-dichlorophenyl) 2-ethylbutanoate.
What is the SMILES notation for (2,5-dichlorophenyl) 2-ethylbutanoate?
The canonical SMILES for (2,5-dichlorophenyl) 2-ethylbutanoate is CCC(CC)C(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl) 2-ethylbutanoate?
The InChIKey is FITUQQZVYPVUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-3-8(4-2)12(15)16-11-7-9(13)5-6-10(11)14/h5-8H,3-4H2,1-2H3.
What are the key properties of (2,5-dichlorophenyl) 2-ethylbutanoate?
(2,5-dichlorophenyl) 2-ethylbutanoate has a molecular weight of 261.15 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) 2-ethylbutanoate is sourced from PubChem (CID 91695920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).