methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate

C12H8Cl6O4 — CID 23332925

IUPACmethyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C12H8Cl6O4/c1-20-9(19)5-2-3-7-6(4-5)8(11(13,14)15)22-10(21-7)12(16,17)18/h2-4,8,10H,1H3
InChIKeyWXXDGUDCZNXPMT-UHFFFAOYSA-N
MW428.91 g/mol
LogP4.99
Rot. Bonds1

About methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate

methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate (PubChem CID 23332925) has the molecular formula C12H8Cl6O4 and a molecular weight of 428.91 g/mol. Its IUPAC name is methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate
PubChem CID23332925
Molecular FormulaC12H8Cl6O4
Molecular Weight428.91 g/mol
Exact Mass425.86
IUPAC Namemethyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C12H8Cl6O4/c1-20-9(19)5-2-3-7-6(4-5)8(11(13,14)15)22-10(21-7)12(16,17)18/h2-4,8,10H,1H3
InChIKeyWXXDGUDCZNXPMT-UHFFFAOYSA-N
XLogP4.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate 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

2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde
CID 23332922
2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride
CID 23332966
2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
CID 23283091
methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 131724883
methyl 2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 22481669
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate
CID 154096327
ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 163269885
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 54545731

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate?
The IUPAC name of methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate (CID 23332925) is methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate.
What is the SMILES notation for methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate?
The canonical SMILES for methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate is COC(=O)c1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2.
What is the InChIKey of methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate?
The InChIKey is WXXDGUDCZNXPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl6O4/c1-20-9(19)5-2-3-7-6(4-5)8(11(13,14)15)22-10(21-7)12(16,17)18/h2-4,8,10H,1H3.
What are the key properties of methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate?
methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate has a molecular weight of 428.91 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate is sourced from PubChem (CID 23332925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).