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

C17H20O4 — CID 43620735

IUPAC5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCC(C)c1ccccc1OCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C17H20O4/c1-4-11(2)14-7-5-6-8-15(14)20-10-13-9-12(3)16(21-13)17(18)19/h5-9,11H,4,10H2,1-3H3,(H,18,19)
InChIKeyAQIMMBMIOFSMEZ-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.38
Rot. Bonds6

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

5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43620735) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID43620735
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCC(C)c1ccccc1OCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C17H20O4/c1-4-11(2)14-7-5-6-8-15(14)20-10-13-9-12(3)16(21-13)17(18)19/h5-9,11H,4,10H2,1-3H3,(H,18,19)
InChIKeyAQIMMBMIOFSMEZ-UHFFFAOYSA-N
XLogP4.38
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257716
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938
3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid
CID 43620802
5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620837
5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620729
5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid
CID 125118561
1-[5-[(2-butan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]-N-methylmethanamine
CID 62458220
5-[(3,5-difluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 62785010
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620839
5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620851
2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoic acid
CID 839384
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]-5-methylbenzoic acid
CID 2914637

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid (CID 43620735) is 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid is CCC(C)c1ccccc1OCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is AQIMMBMIOFSMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-11(2)14-7-5-6-8-15(14)20-10-13-9-12(3)16(21-13)17(18)19/h5-9,11H,4,10H2,1-3H3,(H,18,19).
What are the key properties of 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid?
5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43620735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).