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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Related Compounds

ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 70575337
ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate
CID 102052183
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
ethyl 2-fluoro-3-methyl-3-phenyloxirane-2-carboxylate
CID 102173659
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 163741424
ethyl 3-(3-methylphenyl)azetidine-3-carboxylate
CID 170322404
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554

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).