3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid

C15H19ClO4 — CID 117481244

IUPAC3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(OC2CCOC2)c(Cl)c1
InChIInChI=1S/C15H19ClO4/c1-15(2,8-14(17)18)10-3-4-13(12(16)7-10)20-11-5-6-19-9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyWVPNICHNVFQVJH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.26
Rot. Bonds5

About 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid

3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid (PubChem CID 117481244) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid
PubChem CID117481244
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(OC2CCOC2)c(Cl)c1
InChIInChI=1S/C15H19ClO4/c1-15(2,8-14(17)18)10-3-4-13(12(16)7-10)20-11-5-6-19-9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyWVPNICHNVFQVJH-UHFFFAOYSA-N
XLogP3.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid
CID 117477574
1-[3-chloro-4-(oxolan-3-yloxy)phenyl]-2-methylpropan-2-amine
CID 117427899
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
CID 117446292
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
1-[[3-chloro-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropan-1-ol
CID 117425519
N-[[3-chloro-4-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 63556375
1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea
CID 10047904
2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
CID 117495625
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
CID 117475530
2-[3-chloro-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005383
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid (CID 117481244) is 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(OC2CCOC2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid?
The InChIKey is WVPNICHNVFQVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-15(2,8-14(17)18)10-3-4-13(12(16)7-10)20-11-5-6-19-9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid?
3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117481244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).