methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate

C13H8Cl4O4 — CID 3071909

IUPACmethyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate
SMILESCOC(=O)C(Cl)C1(Cl)OC(c2ccc(Cl)cc2)=C(Cl)C1=O
InChIInChI=1S/C13H8Cl4O4/c1-20-12(19)10(16)13(17)11(18)8(15)9(21-13)6-2-4-7(14)5-3-6/h2-5,10H,1H3
InChIKeyXGHQYXJQUSVSAK-UHFFFAOYSA-N
MW370.02 g/mol
LogP3.56
Rot. Bonds3

About methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate

methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate (PubChem CID 3071909) has the molecular formula C13H8Cl4O4 and a molecular weight of 370.02 g/mol. Its IUPAC name is methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate
PubChem CID3071909
Molecular FormulaC13H8Cl4O4
Molecular Weight370.02 g/mol
Exact Mass367.92
IUPAC Namemethyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate
SMILESCOC(=O)C(Cl)C1(Cl)OC(c2ccc(Cl)cc2)=C(Cl)C1=O
InChIInChI=1S/C13H8Cl4O4/c1-20-12(19)10(16)13(17)11(18)8(15)9(21-13)6-2-4-7(14)5-3-6/h2-5,10H,1H3
InChIKeyXGHQYXJQUSVSAK-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.02
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate?
The IUPAC name of methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate (CID 3071909) is methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate?
The canonical SMILES for methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate is COC(=O)C(Cl)C1(Cl)OC(c2ccc(Cl)cc2)=C(Cl)C1=O.
What is the InChIKey of methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate?
The InChIKey is XGHQYXJQUSVSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl4O4/c1-20-12(19)10(16)13(17)11(18)8(15)9(21-13)6-2-4-7(14)5-3-6/h2-5,10H,1H3.
What are the key properties of methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate?
methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate has a molecular weight of 370.02 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-[2,4-dichloro-5-(4-chlorophenyl)-3-oxofuran-2-yl]acetate is sourced from PubChem (CID 3071909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).