1,3-benzodioxol-5-yl 2,4-dimethylbenzoate

C16H14O4 — CID 8766435

IUPAC1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C16H14O4/c1-10-3-5-13(11(2)7-10)16(17)20-12-4-6-14-15(8-12)19-9-18-14/h3-8H,9H2,1-2H3
InChIKeyKRCOKCGPHLGCDU-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.25
Rot. Bonds2

About 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate

1,3-benzodioxol-5-yl 2,4-dimethylbenzoate (PubChem CID 8766435) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
PubChem CID8766435
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C16H14O4/c1-10-3-5-13(11(2)7-10)16(17)20-12-4-6-14-15(8-12)19-9-18-14/h3-8H,9H2,1-2H3
InChIKeyKRCOKCGPHLGCDU-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
2-(1,3-benzodioxol-5-yloxy)-1-(4-methylphenyl)ethanone
CID 38114433
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
5-methyl-1,3-benzodioxole
CID 142082223
(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
CID 163697144
1,3-benzodioxol-5-yl 1-chloroethyl carbonate
CID 86731843
1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2669322
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate (CID 8766435) is 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate?
The InChIKey is KRCOKCGPHLGCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-3-5-13(11(2)7-10)16(17)20-12-4-6-14-15(8-12)19-9-18-14/h3-8H,9H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate?
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate has a molecular weight of 270.28 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2,4-dimethylbenzoate is sourced from PubChem (CID 8766435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).