3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid

C14H13NO4 — CID 79429443

IUPAC3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(Cc2cnoc2)COc2ccccc2C1
InChIInChI=1S/C14H13NO4/c16-13(17)14(5-10-7-15-19-8-10)6-11-3-1-2-4-12(11)18-9-14/h1-4,7-8H,5-6,9H2,(H,16,17)
InChIKeyOKRZJMYIOCWZJR-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.92
Rot. Bonds3

About 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid

3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 79429443) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID79429443
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(Cc2cnoc2)COc2ccccc2C1
InChIInChI=1S/C14H13NO4/c16-13(17)14(5-10-7-15-19-8-10)6-11-3-1-2-4-12(11)18-9-14/h1-4,7-8H,5-6,9H2,(H,16,17)
InChIKeyOKRZJMYIOCWZJR-UHFFFAOYSA-N
XLogP1.92
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid (CID 79429443) is 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid is O=C(O)C1(Cc2cnoc2)COc2ccccc2C1.
What is the InChIKey of 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is OKRZJMYIOCWZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-13(17)14(5-10-7-15-19-8-10)6-11-3-1-2-4-12(11)18-9-14/h1-4,7-8H,5-6,9H2,(H,16,17).
What are the key properties of 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid?
3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 79429443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).