3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid

C20H18O5 — CID 139983088

IUPAC3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1
InChIInChI=1S/C20H18O5/c1-20(2,11-16(21)22)13-8-9-15-14(10-13)17(23)18(24)19(25-15)12-6-4-3-5-7-12/h3-10,24H,11H2,1-2H3,(H,21,22)
InChIKeyVRJWSRYIGFKUDH-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.92
Rot. Bonds4

About 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid

3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid (PubChem CID 139983088) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid
PubChem CID139983088
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1
InChIInChI=1S/C20H18O5/c1-20(2,11-16(21)22)13-8-9-15-14(10-13)17(23)18(24)19(25-15)12-6-4-3-5-7-12/h3-10,24H,11H2,1-2H3,(H,21,22)
InChIKeyVRJWSRYIGFKUDH-UHFFFAOYSA-N
XLogP3.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-phenylchromen-4-one;iron
CID 161072875
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3-hydroxy-2-phenylchromen-4-one;sulfuric acid
CID 118009267
carbon monoxide;3-hydroxy-2-phenylchromen-4-one;technetium-99;hydrate
CID 46933843
4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid
CID 177453769
5-methyl-2-phenyl-1-benzofuran-3-ol
CID 71372497
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
2-(3,5-dimethoxyphenyl)-3-hydroxychromen-4-one
CID 66573994
3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 168891087
3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one
CID 167062860

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid (CID 139983088) is 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1.
What is the InChIKey of 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid?
The InChIKey is VRJWSRYIGFKUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-20(2,11-16(21)22)13-8-9-15-14(10-13)17(23)18(24)19(25-15)12-6-4-3-5-7-12/h3-10,24H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid?
3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 139983088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).