5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid

C14H14O4 — CID 725878

IUPAC5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(C)cc(OCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O4/c1-9-5-10(2)7-12(6-9)17-8-11-3-4-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyBZOHCGBUYXTIKB-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.17
Rot. Bonds4

About 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid

5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 725878) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID725878
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(C)cc(OCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O4/c1-9-5-10(2)7-12(6-9)17-8-11-3-4-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyBZOHCGBUYXTIKB-UHFFFAOYSA-N
XLogP3.17
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,5-dimethylphenoxy)methyl]-N-ethylfuran-2-carboxamide
CID 19463410
5-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19463380
N-(4-acetamidophenyl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463236
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
5-[(3,5-dimethylphenoxy)methyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 19463303
5-[(3,5-dimethylphenoxy)methyl]-N-hexylfuran-2-carboxamide
CID 19463237
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 43806772
1-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62453412
5-[[4-[(4-methylphenyl)carbamoyl]phenoxy]methyl]furan-2-carboxylic acid
CID 22684918
5-[(3,5-dimethylphenoxy)methyl]furan-2-carbaldehyde
CID 7019247
5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
CID 725859
5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid
CID 83233800

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid (CID 725878) is 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid is Cc1cc(C)cc(OCc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is BZOHCGBUYXTIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9-5-10(2)7-12(6-9)17-8-11-3-4-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid?
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 725878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).