methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate

C14H13BrO4 — CID 106947176

IUPACmethyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)Cc2cccc(Br)c2)o1
InChIInChI=1S/C14H13BrO4/c1-18-14(17)13-6-5-12(19-13)11(16)8-9-3-2-4-10(15)7-9/h2-7,11,16H,8H2,1H3
InChIKeyKPBUVKSOFANGSR-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.10
Rot. Bonds4

About methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate

methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate (PubChem CID 106947176) has the molecular formula C14H13BrO4 and a molecular weight of 325.16 g/mol. Its IUPAC name is methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
PubChem CID106947176
Molecular FormulaC14H13BrO4
Molecular Weight325.16 g/mol
Exact Mass324.00
IUPAC Namemethyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)Cc2cccc(Br)c2)o1
InChIInChI=1S/C14H13BrO4/c1-18-14(17)13-6-5-12(19-13)11(16)8-9-3-2-4-10(15)7-9/h2-7,11,16H,8H2,1H3
InChIKeyKPBUVKSOFANGSR-UHFFFAOYSA-N
XLogP3.10
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[2-(4-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106946976
methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947028
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046
methyl 5-[(5-bromofuran-2-yl)-hydroxymethyl]furan-2-carboxylate
CID 106945906
2-(3-bromophenyl)-1-(3-methoxyphenyl)ethanol
CID 60797863
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
methyl 5-(1-amino-2-phenylethyl)furan-2-carboxylate
CID 72983472
methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylate
CID 79084422
methyl 5-[1-hydroxy-3-(4-methoxyphenyl)propyl]furan-2-carboxylate
CID 106947014
methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate
CID 106947102

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate (CID 106947176) is methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)Cc2cccc(Br)c2)o1.
What is the InChIKey of methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate?
The InChIKey is KPBUVKSOFANGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4/c1-18-14(17)13-6-5-12(19-13)11(16)8-9-3-2-4-10(15)7-9/h2-7,11,16H,8H2,1H3.
What are the key properties of methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate?
methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate has a molecular weight of 325.16 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate is sourced from PubChem (CID 106947176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).