2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid

C14H17NO4 — CID 117098396

IUPAC2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
SMILESCCC(Oc1ccc2nc(C(C)C)oc2c1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-4-11(14(16)17)18-9-5-6-10-12(7-9)19-13(15-10)8(2)3/h5-8,11H,4H2,1-3H3,(H,16,17)
InChIKeyXAFGEDMDHHWNHT-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.19
Rot. Bonds5

About 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid

2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid (PubChem CID 117098396) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
PubChem CID117098396
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
SMILESCCC(Oc1ccc2nc(C(C)C)oc2c1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-4-11(14(16)17)18-9-5-6-10-12(7-9)19-13(15-10)8(2)3/h5-8,11H,4H2,1-3H3,(H,16,17)
InChIKeyXAFGEDMDHHWNHT-UHFFFAOYSA-N
XLogP3.19
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]propan-1-amine
CID 117098400
4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline
CID 117098415
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
N-(2-propan-2-yl-1,3-benzoxazol-6-yl)propanamide
CID 53017044
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
2-(1,3-benzothiazol-6-yloxy)butanoic acid
CID 82189783
N-(4-methoxyphenyl)-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 53089495
[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine
CID 117098416
4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
CID 117098155
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid?
The IUPAC name of 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid (CID 117098396) is 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid?
The canonical SMILES for 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid is CCC(Oc1ccc2nc(C(C)C)oc2c1)C(=O)O.
What is the InChIKey of 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid?
The InChIKey is XAFGEDMDHHWNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-11(14(16)17)18-9-5-6-10-12(7-9)19-13(15-10)8(2)3/h5-8,11H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid?
2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid is sourced from PubChem (CID 117098396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).