5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid

C13H11FO4 — CID 43620729

IUPAC5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(COc2cccc(F)c2)oc1C(=O)O
InChIInChI=1S/C13H11FO4/c1-8-5-11(18-12(8)13(15)16)7-17-10-4-2-3-9(14)6-10/h2-6H,7H2,1H3,(H,15,16)
InChIKeyDDOQTZDBFLAPAP-UHFFFAOYSA-N
MW250.22 g/mol
LogP3.00
Rot. Bonds4

About 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid

5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43620729) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID43620729
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(COc2cccc(F)c2)oc1C(=O)O
InChIInChI=1S/C13H11FO4/c1-8-5-11(18-12(8)13(15)16)7-17-10-4-2-3-9(14)6-10/h2-6H,7H2,1H3,(H,15,16)
InChIKeyDDOQTZDBFLAPAP-UHFFFAOYSA-N
XLogP3.00
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,5-difluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 62785010
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620839
5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620851
3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 61398917
3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid
CID 103288809
[5-[(3-fluorophenoxy)methyl]furan-2-yl]methanol
CID 82080187
5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620804
5-[(3-fluorophenoxy)methyl]-3-methyl-1,2-oxazole
CID 60681199
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
5-[[3-(methoxymethyl)phenoxy]methyl]-3-methylfuran-2-carbohydrazide
CID 63985457
5-[(3-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63380111

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid (CID 43620729) is 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(COc2cccc(F)c2)oc1C(=O)O.
What is the InChIKey of 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is DDOQTZDBFLAPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4/c1-8-5-11(18-12(8)13(15)16)7-17-10-4-2-3-9(14)6-10/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 250.22 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43620729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).