propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate

C18H16O5 — CID 132515396

IUPACpropan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
SMILESCC(C)OC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O5/c1-11(2)23-18(20)14-6-4-3-5-13(14)17(19)12-7-8-15-16(9-12)22-10-21-15/h3-9,11H,10H2,1-2H3
InChIKeyPUITXXDXYAVGQY-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.21
Rot. Bonds4

About propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate

propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate (PubChem CID 132515396) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
PubChem CID132515396
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namepropan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
SMILESCC(C)OC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O5/c1-11(2)23-18(20)14-6-4-3-5-13(14)17(19)12-7-8-15-16(9-12)22-10-21-15/h3-9,11H,10H2,1-2H3
InChIKeyPUITXXDXYAVGQY-UHFFFAOYSA-N
XLogP3.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35525952
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993
propan-2-yl 2-hydroxy-5-(2-hydroxybenzoyl)benzoate
CID 12008335
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide
CID 44656442
[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 7456986
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
CID 116917301

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate?
The IUPAC name of propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate (CID 132515396) is propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate.
What is the SMILES notation for propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate?
The canonical SMILES for propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate is CC(C)OC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate?
The InChIKey is PUITXXDXYAVGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-11(2)23-18(20)14-6-4-3-5-13(14)17(19)12-7-8-15-16(9-12)22-10-21-15/h3-9,11H,10H2,1-2H3.
What are the key properties of propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate?
propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate has a molecular weight of 312.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate is sourced from PubChem (CID 132515396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).