(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate

C19H19ClO5 — CID 8918336

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCc2cc(Cl)cc3c2OCOC3)c1
InChIInChI=1S/C19H19ClO5/c1-12-3-4-13(2)17(5-12)23-10-18(21)24-9-15-7-16(20)6-14-8-22-11-25-19(14)15/h3-7H,8-11H2,1-2H3
InChIKeyJONUZNNQCRTFDW-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.95
Rot. Bonds5

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate (PubChem CID 8918336) has the molecular formula C19H19ClO5 and a molecular weight of 362.81 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate
PubChem CID8918336
Molecular FormulaC19H19ClO5
Molecular Weight362.81 g/mol
Exact Mass362.09
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCc2cc(Cl)cc3c2OCOC3)c1
InChIInChI=1S/C19H19ClO5/c1-12-3-4-13(2)17(5-12)23-10-18(21)24-9-15-7-16(20)6-14-8-22-11-25-19(14)15/h3-7H,8-11H2,1-2H3
InChIKeyJONUZNNQCRTFDW-UHFFFAOYSA-N
XLogP3.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 2548046
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967594
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811507
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate (CID 8918336) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)OCc2cc(Cl)cc3c2OCOC3)c1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is JONUZNNQCRTFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO5/c1-12-3-4-13(2)17(5-12)23-10-18(21)24-9-15-7-16(20)6-14-8-22-11-25-19(14)15/h3-7H,8-11H2,1-2H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 362.81 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8918336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).