(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate

C20H21ClO5 — CID 8985876

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1
InChIInChI=1S/C20H21ClO5/c1-13(2)24-9-14-3-5-15(6-4-14)20(22)25-11-17-8-18(21)7-16-10-23-12-26-19(16)17/h3-8,13H,9-12H2,1-2H3
InChIKeyYCKOLPYHTOJIRP-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.49
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985876) has the molecular formula C20H21ClO5 and a molecular weight of 376.84 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985876
Molecular FormulaC20H21ClO5
Molecular Weight376.84 g/mol
Exact Mass376.11
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1
InChIInChI=1S/C20H21ClO5/c1-13(2)24-9-14-3-5-15(6-4-14)20(22)25-11-17-8-18(21)7-16-10-23-12-26-19(16)17/h3-8,13H,9-12H2,1-2H3
InChIKeyYCKOLPYHTOJIRP-UHFFFAOYSA-N
XLogP4.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate with MolForge

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811507
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(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-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate (CID 8985876) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is YCKOLPYHTOJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO5/c1-13(2)24-9-14-3-5-15(6-4-14)20(22)25-11-17-8-18(21)7-16-10-23-12-26-19(16)17/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 376.84 g/mol, XLogP of 4.49, 6 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 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).