methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate

C14H14Cl2O4 — CID 621564

IUPACmethyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)OC)c(Cl)c1Cl
InChIInChI=1S/C14H14Cl2O4/c1-4-8(2)14(18)9-5-6-10(13(16)12(9)15)20-7-11(17)19-3/h5-6H,2,4,7H2,1,3H3
InChIKeyXFNMYPXAINMYAC-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.69
Rot. Bonds6

About methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate

methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate (PubChem CID 621564) has the molecular formula C14H14Cl2O4 and a molecular weight of 317.17 g/mol. Its IUPAC name is methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
PubChem CID621564
Molecular FormulaC14H14Cl2O4
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Namemethyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)OC)c(Cl)c1Cl
InChIInChI=1S/C14H14Cl2O4/c1-4-8(2)14(18)9-5-6-10(13(16)12(9)15)20-7-11(17)19-3/h5-6H,2,4,7H2,1,3H3
InChIKeyXFNMYPXAINMYAC-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate 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

Ethacrynic Acid
CID 3278
Sodium Ethacrynate
CID 23668825
2-(2,3-Dichloro-4-(1-oxobutyl)phenoxy)acetic acid
CID 71036
[4-[3-(3,4-Dichlorophenyl)-1-oxo-2-propenyl]phenoxy]-acetic acid
CID 7067864
Dihydroethacrynate
CID 165310
Acetic acid, 6,7-dichloro-2-ethyl-1-oxo-5-indanyloxy-
CID 33794
Acetic acid, 6,7-dichloro-2-methyl-1-oxo-5-indanyloxy-
CID 33795
Acetic acid, 6,7-dichloro-2-isopropyl-1-oxo-5-indanyloxy-
CID 40499
Acetic acid, 6,7-dichloro-2,2-dimethyl-1-oxo-5-indanyloxy-
CID 40618
Acetic acid, 6,7-dichloro-2-ethyl-2-methyl-1-oxo-5-indanyloxy-
CID 41028
Acetic acid, 6,7-dichloro-2-isopropyl-2-methyl-1-oxo-5-indanyloxy-
CID 41029
2-(2-Chloro-4-formylphenoxy)acetic acid
CID 883592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate?
The IUPAC name of methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate (CID 621564) is methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate is C=C(CC)C(=O)c1ccc(OCC(=O)OC)c(Cl)c1Cl.
What is the InChIKey of methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate?
The InChIKey is XFNMYPXAINMYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O4/c1-4-8(2)14(18)9-5-6-10(13(16)12(9)15)20-7-11(17)19-3/h5-6H,2,4,7H2,1,3H3.
What are the key properties of methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate?
methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate has a molecular weight of 317.17 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate is sourced from PubChem (CID 621564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).