2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid

C13H13NO6 — CID 15440082

IUPAC2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid
SMILESCOC(=O)C1CC(c2ccc(OCC(=O)O)cc2)=NO1
InChIInChI=1S/C13H13NO6/c1-18-13(17)11-6-10(14-20-11)8-2-4-9(5-3-8)19-7-12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)
InChIKeyXDQFOALAENFONY-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.82
Rot. Bonds5

About 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid

2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid (PubChem CID 15440082) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid
PubChem CID15440082
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid
SMILESCOC(=O)C1CC(c2ccc(OCC(=O)O)cc2)=NO1
InChIInChI=1S/C13H13NO6/c1-18-13(17)11-6-10(14-20-11)8-2-4-9(5-3-8)19-7-12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)
InChIKeyXDQFOALAENFONY-UHFFFAOYSA-N
XLogP0.82
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
(E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid
CID 70250506
methyl 3-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 89070674
(5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089716
(5S)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503587
(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078820
3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863005
N-(4-cyanophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619745
(5R)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503725
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979
N-(5-chloro-2-pyridinyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491412
N-[bis(4-methoxyphenyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55675627

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid (CID 15440082) is 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid is COC(=O)C1CC(c2ccc(OCC(=O)O)cc2)=NO1.
What is the InChIKey of 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid?
The InChIKey is XDQFOALAENFONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-18-13(17)11-6-10(14-20-11)8-2-4-9(5-3-8)19-7-12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid?
2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid has a molecular weight of 279.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 15440082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).