methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate

C13H10F2O4 — CID 106945966

IUPACmethyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2ccc(F)c(F)c2)o1
InChIInChI=1S/C13H10F2O4/c1-18-13(17)11-5-4-10(19-11)12(16)7-2-3-8(14)9(15)6-7/h2-6,12,16H,1H3
InChIKeyFYMLDAVKKUTFPR-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.43
Rot. Bonds3

About methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate

methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate (PubChem CID 106945966) has the molecular formula C13H10F2O4 and a molecular weight of 268.21 g/mol. Its IUPAC name is methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate
PubChem CID106945966
Molecular FormulaC13H10F2O4
Molecular Weight268.21 g/mol
Exact Mass268.05
IUPAC Namemethyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2ccc(F)c(F)c2)o1
InChIInChI=1S/C13H10F2O4/c1-18-13(17)11-5-4-10(19-11)12(16)7-2-3-8(14)9(15)6-7/h2-6,12,16H,1H3
InChIKeyFYMLDAVKKUTFPR-UHFFFAOYSA-N
XLogP2.43
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(3,4-dichlorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945920
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate
CID 106945947
methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate
CID 107950825
methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate
CID 107998878
methyl 5-[(2-chloro-6-fluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945940
methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate
CID 106946961
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
methyl 5-[1-(3-chloro-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 79084598
methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 83231703
methyl 5-[(3,4-difluorophenyl)-methylcarbamoyl]furan-2-carboxylate
CID 75385054
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate (CID 106945966) is methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)c2ccc(F)c(F)c2)o1.
What is the InChIKey of methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate?
The InChIKey is FYMLDAVKKUTFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O4/c1-18-13(17)11-5-4-10(19-11)12(16)7-2-3-8(14)9(15)6-7/h2-6,12,16H,1H3.
What are the key properties of methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate?
methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate has a molecular weight of 268.21 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate is sourced from PubChem (CID 106945966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).