methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate

C22H23ClO6 — CID 70572169

IUPACmethyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
SMILESCOC(=O)C1(C2COC(C)(C)O2)Oc2ccc(Cl)cc2C(C)(c2ccccc2)O1
InChIInChI=1S/C22H23ClO6/c1-20(2)26-13-18(28-20)22(19(24)25-4)27-17-11-10-15(23)12-16(17)21(3,29-22)14-8-6-5-7-9-14/h5-12,18H,13H2,1-4H3
InChIKeyMAAHDMPGPXGEOY-UHFFFAOYSA-N
MW418.87 g/mol
LogP4.03
Rot. Bonds3

About methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate

methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate (PubChem CID 70572169) has the molecular formula C22H23ClO6 and a molecular weight of 418.87 g/mol. Its IUPAC name is methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
PubChem CID70572169
Molecular FormulaC22H23ClO6
Molecular Weight418.87 g/mol
Exact Mass418.12
IUPAC Namemethyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
SMILESCOC(=O)C1(C2COC(C)(C)O2)Oc2ccc(Cl)cc2C(C)(c2ccccc2)O1
InChIInChI=1S/C22H23ClO6/c1-20(2)26-13-18(28-20)22(19(24)25-4)27-17-11-10-15(23)12-16(17)21(3,29-22)14-8-6-5-7-9-14/h5-12,18H,13H2,1-4H3
InChIKeyMAAHDMPGPXGEOY-UHFFFAOYSA-N
XLogP4.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The IUPAC name of methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate (CID 70572169) is methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate is COC(=O)C1(C2COC(C)(C)O2)Oc2ccc(Cl)cc2C(C)(c2ccccc2)O1.
What is the InChIKey of methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The InChIKey is MAAHDMPGPXGEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO6/c1-20(2)26-13-18(28-20)22(19(24)25-4)27-17-11-10-15(23)12-16(17)21(3,29-22)14-8-6-5-7-9-14/h5-12,18H,13H2,1-4H3.
What are the key properties of methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate has a molecular weight of 418.87 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate is sourced from PubChem (CID 70572169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).