2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid

C20H18O5 — CID 21315735

IUPAC2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid
SMILESCc1ccc(-c2cc(=O)c3cc(C(=O)O)ccc3o2)c(OC(C)C)c1
InChIInChI=1S/C20H18O5/c1-11(2)24-18-8-12(3)4-6-14(18)19-10-16(21)15-9-13(20(22)23)5-7-17(15)25-19/h4-11H,1-3H3,(H,22,23)
InChIKeyLLEQVOQPQJJXRU-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.25
Rot. Bonds4

About 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid

2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid (PubChem CID 21315735) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid
PubChem CID21315735
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid
SMILESCc1ccc(-c2cc(=O)c3cc(C(=O)O)ccc3o2)c(OC(C)C)c1
InChIInChI=1S/C20H18O5/c1-11(2)24-18-8-12(3)4-6-14(18)19-10-16(21)15-9-13(20(22)23)5-7-17(15)25-19/h4-11H,1-3H3,(H,22,23)
InChIKeyLLEQVOQPQJJXRU-UHFFFAOYSA-N
XLogP4.25
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid?
The IUPAC name of 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid (CID 21315735) is 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid?
The canonical SMILES for 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid is Cc1ccc(-c2cc(=O)c3cc(C(=O)O)ccc3o2)c(OC(C)C)c1.
What is the InChIKey of 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid?
The InChIKey is LLEQVOQPQJJXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-11(2)24-18-8-12(3)4-6-14(18)19-10-16(21)15-9-13(20(22)23)5-7-17(15)25-19/h4-11H,1-3H3,(H,22,23).
What are the key properties of 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid?
2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid is sourced from PubChem (CID 21315735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).