ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate

C17H16O4 — CID 57320364

IUPACethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)Oc2ccc(C)cc2O1
InChIInChI=1S/C17H16O4/c1-3-19-16(18)17(13-7-5-4-6-8-13)20-14-10-9-12(2)11-15(14)21-17/h4-11H,3H2,1-2H3
InChIKeyFLCZTCHWZAMNGI-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.18
Rot. Bonds3

About ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate

ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate (PubChem CID 57320364) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate
PubChem CID57320364
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Nameethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)Oc2ccc(C)cc2O1
InChIInChI=1S/C17H16O4/c1-3-19-16(18)17(13-7-5-4-6-8-13)20-14-10-9-12(2)11-15(14)21-17/h4-11H,3H2,1-2H3
InChIKeyFLCZTCHWZAMNGI-UHFFFAOYSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate?
The IUPAC name of ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate (CID 57320364) is ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate is CCOC(=O)C1(c2ccccc2)Oc2ccc(C)cc2O1.
What is the InChIKey of ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate?
The InChIKey is FLCZTCHWZAMNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-3-19-16(18)17(13-7-5-4-6-8-13)20-14-10-9-12(2)11-15(14)21-17/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate?
ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate is sourced from PubChem (CID 57320364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).