1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate

C19H20O4 — CID 7891886

IUPAC1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20O4/c1-19(2,3)15-7-5-14(6-8-15)18(20)21-11-13-4-9-16-17(10-13)23-12-22-16/h4-10H,11-12H2,1-3H3
InChIKeySQJTVGKNLFIFRQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.07
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate

1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate (PubChem CID 7891886) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
PubChem CID7891886
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20O4/c1-19(2,3)15-7-5-14(6-8-15)18(20)21-11-13-4-9-16-17(10-13)23-12-22-16/h4-10H,11-12H2,1-3H3
InChIKeySQJTVGKNLFIFRQ-UHFFFAOYSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
CID 10216752
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate (CID 7891886) is 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate?
The InChIKey is SQJTVGKNLFIFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-19(2,3)15-7-5-14(6-8-15)18(20)21-11-13-4-9-16-17(10-13)23-12-22-16/h4-10H,11-12H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate?
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate has a molecular weight of 312.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate is sourced from PubChem (CID 7891886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).