6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one

C22H22O3 — CID 162397116

IUPAC6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one
SMILESCOc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)oc2=O)cc1
InChIInChI=1S/C22H22O3/c1-22(2,3)19-14-18(15-8-6-5-7-9-15)20(21(23)25-19)16-10-12-17(24-4)13-11-16/h5-14H,1-4H3
InChIKeyZKBHXNBEEWNTOA-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.28
Rot. Bonds3

About 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one

6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one (PubChem CID 162397116) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one
PubChem CID162397116
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one
SMILESCOc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)oc2=O)cc1
InChIInChI=1S/C22H22O3/c1-22(2,3)19-14-18(15-8-6-5-7-9-15)20(21(23)25-19)16-10-12-17(24-4)13-11-16/h5-14H,1-4H3
InChIKeyZKBHXNBEEWNTOA-UHFFFAOYSA-N
XLogP5.28
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one
CID 11486407
3-(4-methoxyphenyl)-6-phenylpyran-2-one
CID 15308954
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
3,4-bis(4-methoxyphenyl)-6-phenylbenzene-1,2-diamine
CID 87111772
2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene
CID 163444820
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one
CID 162138090
3-(4-methoxyphenyl)-4-phenyl-1H-pyridazin-6-one
CID 18759983
5-(4-methoxyphenyl)-2,3-diphenylfuran
CID 2733040
5-(4-methoxyphenyl)-4,7-diphenyl-2,3-dihydro-1H-indene
CID 53473730
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2-(4-methoxyphenyl)-1,4-diphenylbenzene
CID 132547745

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one (CID 162397116) is 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one is COc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)oc2=O)cc1.
What is the InChIKey of 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one?
The InChIKey is ZKBHXNBEEWNTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-22(2,3)19-14-18(15-8-6-5-7-9-15)20(21(23)25-19)16-10-12-17(24-4)13-11-16/h5-14H,1-4H3.
What are the key properties of 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one?
6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one has a molecular weight of 334.42 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 162397116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).