2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

C19H27NO4 — CID 57192028

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCC(C)(C)c1cc(C2=CC(CC(=O)O)ON2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H27NO4/c1-18(2,3)13-7-11(8-14(17(13)23)19(4,5)6)15-9-12(24-20-15)10-16(21)22/h7-9,12,20,23H,10H2,1-6H3,(H,21,22)
InChIKeyLSCYFPLNMZMCIU-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.71
Rot. Bonds3

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 57192028) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID57192028
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCC(C)(C)c1cc(C2=CC(CC(=O)O)ON2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H27NO4/c1-18(2,3)13-7-11(8-14(17(13)23)19(4,5)6)15-9-12(24-20-15)10-16(21)22/h7-9,12,20,23H,10H2,1-6H3,(H,21,22)
InChIKeyLSCYFPLNMZMCIU-UHFFFAOYSA-N
XLogP3.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 57192028) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is CC(C)(C)c1cc(C2=CC(CC(=O)O)ON2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is LSCYFPLNMZMCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-18(2,3)13-7-11(8-14(17(13)23)19(4,5)6)15-9-12(24-20-15)10-16(21)22/h7-9,12,20,23H,10H2,1-6H3,(H,21,22).
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 333.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 57192028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).