ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate

C12H15BrO5 — CID 171867216

IUPACethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(Br)c(OC)c1
InChIInChI=1S/C12H15BrO5/c1-3-18-12(16)11(15)10(14)7-4-5-8(13)9(6-7)17-2/h4-6,10-11,14-15H,3H2,1-2H3
InChIKeyJRUAUPGQGPBOTG-UHFFFAOYSA-N
MW319.15 g/mol
LogP1.42
Rot. Bonds5

About ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate

ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate (PubChem CID 171867216) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
PubChem CID171867216
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Nameethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(Br)c(OC)c1
InChIInChI=1S/C12H15BrO5/c1-3-18-12(16)11(15)10(14)7-4-5-8(13)9(6-7)17-2/h4-6,10-11,14-15H,3H2,1-2H3
InChIKeyJRUAUPGQGPBOTG-UHFFFAOYSA-N
XLogP1.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
CID 171866710
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
CID 171866985
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869417
ethyl 2,3-dihydroxy-3-(4-methoxy-3,5-dimethylphenyl)propanoate
CID 171866441

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate (CID 171867216) is ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(Br)c(OC)c1.
What is the InChIKey of ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate?
The InChIKey is JRUAUPGQGPBOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5/c1-3-18-12(16)11(15)10(14)7-4-5-8(13)9(6-7)17-2/h4-6,10-11,14-15H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate has a molecular weight of 319.15 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).