ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate

C13H19BrO3 — CID 144722957

IUPACethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
SMILESCC.CCOC(=O)c1ccc(Br)c(OC)c1C
InChIInChI=1S/C11H13BrO3.C2H6/c1-4-15-11(13)8-5-6-9(12)10(14-3)7(8)2;1-2/h5-6H,4H2,1-3H3;1-2H3
InChIKeyHVYAURWWHDCFES-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.97
Rot. Bonds3

About ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate

ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate (PubChem CID 144722957) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate.

Molecular Properties

Compound Nameethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
PubChem CID144722957
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Nameethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
SMILESCC.CCOC(=O)c1ccc(Br)c(OC)c1C
InChIInChI=1S/C11H13BrO3.C2H6/c1-4-15-11(13)8-5-6-9(12)10(14-3)7(8)2;1-2/h5-6H,4H2,1-3H3;1-2H3
InChIKeyHVYAURWWHDCFES-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate
CID 142786278
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
CID 14851212
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate
CID 67107936
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
ethyl 4-bromo-7-methoxyquinoline-6-carboxylate
CID 122705966
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate?
The IUPAC name of ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate (CID 144722957) is ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate.
What is the SMILES notation for ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate?
The canonical SMILES for ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate is CC.CCOC(=O)c1ccc(Br)c(OC)c1C.
What is the InChIKey of ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate?
The InChIKey is HVYAURWWHDCFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3.C2H6/c1-4-15-11(13)8-5-6-9(12)10(14-3)7(8)2;1-2/h5-6H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate?
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate has a molecular weight of 303.20 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate is sourced from PubChem (CID 144722957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).