3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one

C27H34O3 — CID 141115161

IUPAC3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one
SMILESCC(Cc1ccc(C(C)(C)C)cc1)C(=O)C1=C(O)C(C)(CCc2ccccc2)OC1
InChIInChI=1S/C27H34O3/c1-19(17-21-11-13-22(14-12-21)26(2,3)4)24(28)23-18-30-27(5,25(23)29)16-15-20-9-7-6-8-10-20/h6-14,19,29H,15-18H2,1-5H3
InChIKeyBEHNQFXILCOUMP-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.97
Rot. Bonds7

About 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one

3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one (PubChem CID 141115161) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one
PubChem CID141115161
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one
SMILESCC(Cc1ccc(C(C)(C)C)cc1)C(=O)C1=C(O)C(C)(CCc2ccccc2)OC1
InChIInChI=1S/C27H34O3/c1-19(17-21-11-13-22(14-12-21)26(2,3)4)24(28)23-18-30-27(5,25(23)29)16-15-20-9-7-6-8-10-20/h6-14,19,29H,15-18H2,1-5H3
InChIKeyBEHNQFXILCOUMP-UHFFFAOYSA-N
XLogP5.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one (CID 141115161) is 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one is CC(Cc1ccc(C(C)(C)C)cc1)C(=O)C1=C(O)C(C)(CCc2ccccc2)OC1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one?
The InChIKey is BEHNQFXILCOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-19(17-21-11-13-22(14-12-21)26(2,3)4)24(28)23-18-30-27(5,25(23)29)16-15-20-9-7-6-8-10-20/h6-14,19,29H,15-18H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one?
3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one has a molecular weight of 406.57 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[4-hydroxy-5-methyl-5-(2-phenylethyl)-2H-furan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 141115161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).