ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate

C16H17BrO3 — CID 154693712

IUPACethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate
SMILESCCOC(=O)C1(C)CCc2c(oc3ccc(Br)cc23)C1
InChIInChI=1S/C16H17BrO3/c1-3-19-15(18)16(2)7-6-11-12-8-10(17)4-5-13(12)20-14(11)9-16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyRVODOCYWVDLVOY-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.25
Rot. Bonds2

About ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate

ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate (PubChem CID 154693712) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate
PubChem CID154693712
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Nameethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate
SMILESCCOC(=O)C1(C)CCc2c(oc3ccc(Br)cc23)C1
InChIInChI=1S/C16H17BrO3/c1-3-19-15(18)16(2)7-6-11-12-8-10(17)4-5-13(12)20-14(11)9-16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyRVODOCYWVDLVOY-UHFFFAOYSA-N
XLogP4.25
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate?
The IUPAC name of ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate (CID 154693712) is ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate is CCOC(=O)C1(C)CCc2c(oc3ccc(Br)cc23)C1.
What is the InChIKey of ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate?
The InChIKey is RVODOCYWVDLVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-3-19-15(18)16(2)7-6-11-12-8-10(17)4-5-13(12)20-14(11)9-16/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate?
ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate has a molecular weight of 337.21 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-3-methyl-2,4-dihydro-1H-dibenzofuran-3-carboxylate is sourced from PubChem (CID 154693712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).