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

C16H18O4 — CID 43620802

IUPAC3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(C)c(C)c(OCc2cc(C)c(C(=O)O)o2)c1
InChIInChI=1S/C16H18O4/c1-9-5-10(2)12(4)14(6-9)19-8-13-7-11(3)15(20-13)16(17)18/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyNUPYVASWGYSFFQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.79
Rot. Bonds4

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

3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 43620802) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID43620802
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(C)c(C)c(OCc2cc(C)c(C(=O)O)o2)c1
InChIInChI=1S/C16H18O4/c1-9-5-10(2)12(4)14(6-9)19-8-13-7-11(3)15(20-13)16(17)18/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyNUPYVASWGYSFFQ-UHFFFAOYSA-N
XLogP3.79
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620837
5-[(3,5-difluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 62785010
5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620804
3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid
CID 103288809
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
N-[[5-[(2,3,5-trimethylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62485481
5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620735
5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620851
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620839
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938
3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid
CID 106446601
5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620729

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid (CID 43620802) is 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid is Cc1cc(C)c(C)c(OCc2cc(C)c(C(=O)O)o2)c1.
What is the InChIKey of 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is NUPYVASWGYSFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-9-5-10(2)12(4)14(6-9)19-8-13-7-11(3)15(20-13)16(17)18/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid?
3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43620802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).