3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one

C21H22O3 — CID 167062860

IUPAC3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one
SMILESCC(C)CC(C)c1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1
InChIInChI=1S/C21H22O3/c1-13(2)11-14(3)16-9-10-17-18(12-16)24-21(20(23)19(17)22)15-7-5-4-6-8-15/h4-10,12-14,23H,11H2,1-3H3
InChIKeyUCACYKVFTYBEPU-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.32
Rot. Bonds4

About 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one

3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one (PubChem CID 167062860) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one
PubChem CID167062860
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one
SMILESCC(C)CC(C)c1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1
InChIInChI=1S/C21H22O3/c1-13(2)11-14(3)16-9-10-17-18(12-16)24-21(20(23)19(17)22)15-7-5-4-6-8-15/h4-10,12-14,23H,11H2,1-3H3
InChIKeyUCACYKVFTYBEPU-UHFFFAOYSA-N
XLogP5.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974
3-hydroxy-2-phenylchromen-4-one;iron
CID 161072875
3-hydroxy-2-phenylchromen-4-one;sulfuric acid
CID 118009267
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
carbon monoxide;3-hydroxy-2-phenylchromen-4-one;technetium-99;hydrate
CID 46933843
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;methane
CID 157253645
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
3-hydroxy-5-(3-methylbutyl)-2-phenylchromen-4-one
CID 168878132
3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid
CID 139983088
3,7-dihydroxy-8-methyl-2-phenylchromen-4-one
CID 178063464
3-(fluoromethyl)-7-hydroxy-2-phenylchromen-4-one
CID 141051987
N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide
CID 145130077

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one?
The IUPAC name of 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one (CID 167062860) is 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one.
What is the SMILES notation for 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one?
The canonical SMILES for 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one is CC(C)CC(C)c1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1.
What is the InChIKey of 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one?
The InChIKey is UCACYKVFTYBEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-13(2)11-14(3)16-9-10-17-18(12-16)24-21(20(23)19(17)22)15-7-5-4-6-8-15/h4-10,12-14,23H,11H2,1-3H3.
What are the key properties of 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one?
3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one has a molecular weight of 322.40 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-(4-methylpentan-2-yl)-2-phenylchromen-4-one is sourced from PubChem (CID 167062860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).