methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate

C18H24ClNO5 — CID 175206538

IUPACmethyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate
SMILESCCCCO[C@@H]1CON=C1c1cc(Cl)ccc1O[C@@H](CC)C(=O)OC
InChIInChI=1S/C18H24ClNO5/c1-4-6-9-23-16-11-24-20-17(16)13-10-12(19)7-8-15(13)25-14(5-2)18(21)22-3/h7-8,10,14,16H,4-6,9,11H2,1-3H3/t14-,16+/m0/s1
InChIKeyFBRZRJHSFMWHER-GOEBONIOSA-N
MW369.85 g/mol
LogP3.59
Rot. Bonds9

About methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate

methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate (PubChem CID 175206538) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate
PubChem CID175206538
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Namemethyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate
SMILESCCCCO[C@@H]1CON=C1c1cc(Cl)ccc1O[C@@H](CC)C(=O)OC
InChIInChI=1S/C18H24ClNO5/c1-4-6-9-23-16-11-24-20-17(16)13-10-12(19)7-8-15(13)25-14(5-2)18(21)22-3/h7-8,10,14,16H,4-6,9,11H2,1-3H3/t14-,16+/m0/s1
InChIKeyFBRZRJHSFMWHER-GOEBONIOSA-N
XLogP3.59
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]-3-cyclopropylpropanoate
CID 175212739
(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid
CID 155414370
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid
CID 155413778
tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 155744272
tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 175201392
ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
CID 155744285
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433
tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 175208654
tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
CID 175212717
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
CID 138684075
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate?
The IUPAC name of methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate (CID 175206538) is methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate?
The canonical SMILES for methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate is CCCCO[C@@H]1CON=C1c1cc(Cl)ccc1O[C@@H](CC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate?
The InChIKey is FBRZRJHSFMWHER-GOEBONIOSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-4-6-9-23-16-11-24-20-17(16)13-10-12(19)7-8-15(13)25-14(5-2)18(21)22-3/h7-8,10,14,16H,4-6,9,11H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate?
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate has a molecular weight of 369.85 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate is sourced from PubChem (CID 175206538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).