methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate

C14H12BrFO4 — CID 83231703

IUPACmethyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Oc2ccc(F)c(Br)c2)o1
InChIInChI=1S/C14H12BrFO4/c1-8(12-5-6-13(20-12)14(17)18-2)19-9-3-4-11(16)10(15)7-9/h3-8H,1-2H3
InChIKeyFXUVYVBGWLRTDV-UHFFFAOYSA-N
MW343.15 g/mol
LogP4.11
Rot. Bonds4

About methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate

methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate (PubChem CID 83231703) has the molecular formula C14H12BrFO4 and a molecular weight of 343.15 g/mol. Its IUPAC name is methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate
PubChem CID83231703
Molecular FormulaC14H12BrFO4
Molecular Weight343.15 g/mol
Exact Mass341.99
IUPAC Namemethyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Oc2ccc(F)c(Br)c2)o1
InChIInChI=1S/C14H12BrFO4/c1-8(12-5-6-13(20-12)14(17)18-2)19-9-3-4-11(16)10(15)7-9/h3-8H,1-2H3
InChIKeyFXUVYVBGWLRTDV-UHFFFAOYSA-N
XLogP4.11
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(3-chloro-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 79084598
methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate
CID 107950825
methyl 5-[1-(4-carbamoylphenoxy)ethyl]furan-2-carboxylate
CID 79085923
5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid
CID 20984610
methyl 5-[1-(3-ethoxyphenoxy)ethyl]furan-2-carboxylate
CID 79086049
methyl 5-[1-(4-bromo-2-methylphenoxy)ethyl]furan-2-carboxylate
CID 79084765
methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
CID 107592927
methyl 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylate
CID 79084422
methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate
CID 103236382
methyl 5-[1-(2-bromo-5-fluoroanilino)ethyl]furan-2-carboxylate
CID 107636665
5-[1-(4-bromophenoxy)ethyl]furan-2-carboxylic acid
CID 22684931
methyl 5-[1-(2,2-difluoroethoxy)ethyl]furan-2-carboxylate
CID 82003998

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate (CID 83231703) is methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Oc2ccc(F)c(Br)c2)o1.
What is the InChIKey of methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate?
The InChIKey is FXUVYVBGWLRTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFO4/c1-8(12-5-6-13(20-12)14(17)18-2)19-9-3-4-11(16)10(15)7-9/h3-8H,1-2H3.
What are the key properties of methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate?
methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate has a molecular weight of 343.15 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate is sourced from PubChem (CID 83231703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).