3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one

C20H20O3 — CID 142717412

IUPAC3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one
SMILESCC(C)(C)c1ccc(Cc2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C20H20O3/c1-20(2,3)15-6-4-13(5-7-15)10-14-12-23-18-11-16(21)8-9-17(18)19(14)22/h4-9,11-12,21H,10H2,1-3H3
InChIKeyZQAZIAQSADISLE-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.39
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one

3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one (PubChem CID 142717412) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one
PubChem CID142717412
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one
SMILESCC(C)(C)c1ccc(Cc2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C20H20O3/c1-20(2,3)15-6-4-13(5-7-15)10-14-12-23-18-11-16(21)8-9-17(18)19(14)22/h4-9,11-12,21H,10H2,1-3H3
InChIKeyZQAZIAQSADISLE-UHFFFAOYSA-N
XLogP4.39
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-hydroxy-3-[(4-methylphenyl)methyl]chromen-4-one
CID 175976298
3-(2,2-dimethylpropyl)-1-benzofuran-6-ol
CID 22459006
7-hydroxy-3-methylchromen-4-one
CID 13419593
3-(2-hydroxy-2-methylpropyl)-1-benzofuran-6-ol
CID 117121794
3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one
CID 175346941
3-fluoro-7-hydroxychromen-4-one
CID 14948349
7-hydroxy-3-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 25211267
2-(6-hydroxy-1-benzofuran-3-yl)acetohydrazide
CID 165437933
3-benzyl-5-chloro-7-hydroxychromen-4-one
CID 14254485
3-[3-(methylamino)propyl]-1-benzofuran-6-ol
CID 117196360
7-hydroxy-2-[(4-hydroxyphenyl)methyl]chromen-4-one
CID 10084377
7-hydroxy-3-[(2E,5E)-6-hydroxyhepta-2,5-dien-2-yl]chromen-4-one
CID 146292918

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one (CID 142717412) is 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one is CC(C)(C)c1ccc(Cc2coc3cc(O)ccc3c2=O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one?
The InChIKey is ZQAZIAQSADISLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-20(2,3)15-6-4-13(5-7-15)10-14-12-23-18-11-16(21)8-9-17(18)19(14)22/h4-9,11-12,21H,10H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one?
3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one has a molecular weight of 308.38 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one is sourced from PubChem (CID 142717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).