(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid

C16H19Cl2NO5 — CID 155414370

IUPAC(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid
SMILESCCCCOC1CON=C1c1cc(Cl)c(Cl)cc1O[C@@H](C)C(=O)O
InChIInChI=1S/C16H19Cl2NO5/c1-3-4-5-22-14-8-23-19-15(14)10-6-11(17)12(18)7-13(10)24-9(2)16(20)21/h6-7,9,14H,3-5,8H2,1-2H3,(H,20,21)/t9-,14?/m0/s1
InChIKeyLOJMGIUQKCBKIO-CUVJYRNJSA-N
MW376.24 g/mol
LogP3.76
Rot. Bonds8

About (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid

(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid (PubChem CID 155414370) has the molecular formula C16H19Cl2NO5 and a molecular weight of 376.24 g/mol. Its IUPAC name is (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid
PubChem CID155414370
Molecular FormulaC16H19Cl2NO5
Molecular Weight376.24 g/mol
Exact Mass375.06
IUPAC Name(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid
SMILESCCCCOC1CON=C1c1cc(Cl)c(Cl)cc1O[C@@H](C)C(=O)O
InChIInChI=1S/C16H19Cl2NO5/c1-3-4-5-22-14-8-23-19-15(14)10-6-11(17)12(18)7-13(10)24-9(2)16(20)21/h6-7,9,14H,3-5,8H2,1-2H3,(H,20,21)/t9-,14?/m0/s1
InChIKeyLOJMGIUQKCBKIO-CUVJYRNJSA-N
XLogP3.76
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
CID 155413638
tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 175201392
tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 155744272
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid
CID 155414219
methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate
CID 155744280
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate
CID 175206538
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid
CID 155413778
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate
CID 175212739
tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 175208654
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid
CID 138394081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid (CID 155414370) is (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid is CCCCOC1CON=C1c1cc(Cl)c(Cl)cc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid?
The InChIKey is LOJMGIUQKCBKIO-CUVJYRNJSA-N. The full InChI is InChI=1S/C16H19Cl2NO5/c1-3-4-5-22-14-8-23-19-15(14)10-6-11(17)12(18)7-13(10)24-9(2)16(20)21/h6-7,9,14H,3-5,8H2,1-2H3,(H,20,21)/t9-,14?/m0/s1.
What are the key properties of (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid?
(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid has a molecular weight of 376.24 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid is sourced from PubChem (CID 155414370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).