2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid

C20H18O5 — CID 21325094

IUPAC2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid
SMILESCCC(C)Oc1ccccc1-c1cc(=O)c2ccc(C(=O)O)cc2o1
InChIInChI=1S/C20H18O5/c1-3-12(2)24-17-7-5-4-6-15(17)19-11-16(21)14-9-8-13(20(22)23)10-18(14)25-19/h4-12H,3H2,1-2H3,(H,22,23)
InChIKeyASECUEIMOQXNQE-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.34
Rot. Bonds5

About 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid

2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid (PubChem CID 21325094) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid
PubChem CID21325094
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid
SMILESCCC(C)Oc1ccccc1-c1cc(=O)c2ccc(C(=O)O)cc2o1
InChIInChI=1S/C20H18O5/c1-3-12(2)24-17-7-5-4-6-15(17)19-11-16(21)14-9-8-13(20(22)23)10-18(14)25-19/h4-12H,3H2,1-2H3,(H,22,23)
InChIKeyASECUEIMOQXNQE-UHFFFAOYSA-N
XLogP4.34
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid?
The IUPAC name of 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid (CID 21325094) is 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid.
What is the SMILES notation for 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid?
The canonical SMILES for 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid is CCC(C)Oc1ccccc1-c1cc(=O)c2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid?
The InChIKey is ASECUEIMOQXNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-3-12(2)24-17-7-5-4-6-15(17)19-11-16(21)14-9-8-13(20(22)23)10-18(14)25-19/h4-12H,3H2,1-2H3,(H,22,23).
What are the key properties of 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid?
2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-yloxyphenyl)-4-oxochromene-7-carboxylic acid is sourced from PubChem (CID 21325094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).