2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid

C17H21NO6 — CID 168943171

IUPAC2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid
SMILESCOCCOC1(C2CC(c3ccc(OC)c(C(=O)O)c3)=NO2)CC1
InChIInChI=1S/C17H21NO6/c1-21-7-8-23-17(5-6-17)15-10-13(18-24-15)11-3-4-14(22-2)12(9-11)16(19)20/h3-4,9,15H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyZFYJHLGEHCWLSB-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.08
Rot. Bonds8

About 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid

2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid (PubChem CID 168943171) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid
PubChem CID168943171
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid
SMILESCOCCOC1(C2CC(c3ccc(OC)c(C(=O)O)c3)=NO2)CC1
InChIInChI=1S/C17H21NO6/c1-21-7-8-23-17(5-6-17)15-10-13(18-24-15)11-3-4-14(22-2)12(9-11)16(19)20/h3-4,9,15H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyZFYJHLGEHCWLSB-UHFFFAOYSA-N
XLogP2.08
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid
CID 142664752
3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 65096147
5-(3-ethyl-4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82295690
2-methoxy-5-(4,5,6-trimethylpyrimidin-2-yl)benzoic acid
CID 162638294
[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 102555158
5-(3-chloro-4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82298585
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
N-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylfuran-2-carboxamide
CID 42790128
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095928
1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124739703
(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078762
N-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
CID 42790129

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid (CID 168943171) is 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid is COCCOC1(C2CC(c3ccc(OC)c(C(=O)O)c3)=NO2)CC1.
What is the InChIKey of 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is ZFYJHLGEHCWLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-21-7-8-23-17(5-6-17)15-10-13(18-24-15)11-3-4-14(22-2)12(9-11)16(19)20/h3-4,9,15H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid?
2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 168943171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).