ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate

C15H19ClO4 — CID 91656412

IUPACethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)ccc1OCCC(C)C
InChIInChI=1S/C15H19ClO4/c1-4-19-15(18)14(17)12-9-11(16)5-6-13(12)20-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyZUMFMBKUJRSDTB-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.51
Rot. Bonds7

About ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate

ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate (PubChem CID 91656412) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate
PubChem CID91656412
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Nameethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)ccc1OCCC(C)C
InChIInChI=1S/C15H19ClO4/c1-4-19-15(18)14(17)12-9-11(16)5-6-13(12)20-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyZUMFMBKUJRSDTB-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate 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

ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
5-chloro-2-(3-methylbutoxy)-N-[(1S)-1-phenylethyl]benzamide
CID 141125104
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974061
2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
CID 43141990
5-chloro-2-propoxybenzoyl chloride
CID 12863236
1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
CID 116540998
2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406364
4-chloro-N'-hydroxy-2-(3-methylbutoxy)benzenecarboximidamide
CID 76984720
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
1-[5-chloro-2-(3-methylbutoxy)phenyl]butan-2-amine
CID 63421655
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate (CID 91656412) is ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(Cl)ccc1OCCC(C)C.
What is the InChIKey of ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate?
The InChIKey is ZUMFMBKUJRSDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-4-19-15(18)14(17)12-9-11(16)5-6-13(12)20-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate?
ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate has a molecular weight of 298.77 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate is sourced from PubChem (CID 91656412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).