5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid

C16H18O4 — CID 725859

IUPAC5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCC[C@H](C)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H18O4/c1-3-11(2)12-4-6-13(7-5-12)19-10-14-8-9-15(20-14)16(17)18/h4-9,11H,3,10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyFAKSOKPXLBLQNV-NSHDSACASA-N
MW274.32 g/mol
LogP4.07
Rot. Bonds6

About 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 725859) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID725859
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCC[C@H](C)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H18O4/c1-3-11(2)12-4-6-13(7-5-12)19-10-14-8-9-15(20-14)16(17)18/h4-9,11H,3,10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyFAKSOKPXLBLQNV-NSHDSACASA-N
XLogP4.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[(4-butan-2-ylphenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19450467
methyl 2-[[5-[(4-butan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19450595
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448118
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19413099
5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
CID 19450441
5-[(4-butan-2-ylphenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19450520
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 43806772
N-[1-(1-adamantyl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19450525
5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19450446
5-[(4-butan-2-ylphenoxy)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 19450465
5-[(4-butan-2-ylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19450499
5-(4-butan-2-ylphenyl)furan-2-carboxylic acid
CID 63423966

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid (CID 725859) is 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid is CC[C@H](C)c1ccc(OCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is FAKSOKPXLBLQNV-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O4/c1-3-11(2)12-4-6-13(7-5-12)19-10-14-8-9-15(20-14)16(17)18/h4-9,11H,3,10H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 725859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).