1,3-benzodioxol-5-yl 2-benzylbenzoate

C21H16O4 — CID 7913534

IUPAC1,3-benzodioxol-5-yl 2-benzylbenzoate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1ccccc1Cc1ccccc1
InChIInChI=1S/C21H16O4/c22-21(25-17-10-11-19-20(13-17)24-14-23-19)18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2
InChIKeyYDEXZELRXQADFR-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.23
Rot. Bonds4

About 1,3-benzodioxol-5-yl 2-benzylbenzoate

1,3-benzodioxol-5-yl 2-benzylbenzoate (PubChem CID 7913534) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-benzylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-benzylbenzoate
PubChem CID7913534
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name1,3-benzodioxol-5-yl 2-benzylbenzoate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1ccccc1Cc1ccccc1
InChIInChI=1S/C21H16O4/c22-21(25-17-10-11-19-20(13-17)24-14-23-19)18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2
InChIKeyYDEXZELRXQADFR-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.23
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

1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid
CID 59215024
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
2-(1,3-benzodioxol-5-yloxy)-N-(2-benzylphenyl)butanamide
CID 45148281
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 8766105
2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
CID 86912466
1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 8766098
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 5011282
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-benzylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-benzylbenzoate (CID 7913534) is 1,3-benzodioxol-5-yl 2-benzylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-benzylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-benzylbenzoate is O=C(Oc1ccc2c(c1)OCO2)c1ccccc1Cc1ccccc1.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-benzylbenzoate?
The InChIKey is YDEXZELRXQADFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c22-21(25-17-10-11-19-20(13-17)24-14-23-19)18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-benzylbenzoate?
1,3-benzodioxol-5-yl 2-benzylbenzoate has a molecular weight of 332.36 g/mol, XLogP of 4.23, 4 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-benzylbenzoate is sourced from PubChem (CID 7913534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).