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

C19H19NO6 — CID 142664752

IUPAC2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid
SMILESCOc1ccc(C2=NOC(COc3ccccc3C(=O)O)C2)cc1OC
InChIInChI=1S/C19H19NO6/c1-23-17-8-7-12(9-18(17)24-2)15-10-13(26-20-15)11-25-16-6-4-3-5-14(16)19(21)22/h3-9,13H,10-11H2,1-2H3,(H,21,22)
InChIKeyCOKQCWAQZZEWPS-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.97
Rot. Bonds7

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

2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid (PubChem CID 142664752) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid
PubChem CID142664752
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid
SMILESCOc1ccc(C2=NOC(COc3ccccc3C(=O)O)C2)cc1OC
InChIInChI=1S/C19H19NO6/c1-23-17-8-7-12(9-18(17)24-2)15-10-13(26-20-15)11-25-16-6-4-3-5-14(16)19(21)22/h3-9,13H,10-11H2,1-2H3,(H,21,22)
InChIKeyCOKQCWAQZZEWPS-UHFFFAOYSA-N
XLogP2.97
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate
CID 4892149
3-bromo-5-[(2-methoxyphenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 102548676
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
CID 1256400
N-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
CID 42790129
N-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylfuran-2-carboxamide
CID 42790128
(5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole
CID 16744171
5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 18753374
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 42816112
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 93307709
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4970471
2-methoxy-5-[5-[1-(2-methoxyethoxy)cyclopropyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid
CID 168943171
[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 102555158

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid (CID 142664752) is 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid is COc1ccc(C2=NOC(COc3ccccc3C(=O)O)C2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid?
The InChIKey is COKQCWAQZZEWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-23-17-8-7-12(9-18(17)24-2)15-10-13(26-20-15)11-25-16-6-4-3-5-14(16)19(21)22/h3-9,13H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid?
2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid has a molecular weight of 357.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid is sourced from PubChem (CID 142664752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).