2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one

C15H18O3 — CID 86005121

IUPAC2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=CC(C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C15H18O3/c1-15(2,3)13-9-12(14(16)18-13)10-5-7-11(17-4)8-6-10/h5-9,13H,1-4H3
InChIKeyFSSHPVSJIREXBR-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.05
Rot. Bonds2

About 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one

2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one (PubChem CID 86005121) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one
PubChem CID86005121
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=CC(C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C15H18O3/c1-15(2,3)13-9-12(14(16)18-13)10-5-7-11(17-4)8-6-10/h5-9,13H,1-4H3
InChIKeyFSSHPVSJIREXBR-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one?
The IUPAC name of 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one (CID 86005121) is 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one.
What is the SMILES notation for 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one?
The canonical SMILES for 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one is COc1ccc(C2=CC(C(C)(C)C)OC2=O)cc1.
What is the InChIKey of 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one?
The InChIKey is FSSHPVSJIREXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,3)13-9-12(14(16)18-13)10-5-7-11(17-4)8-6-10/h5-9,13H,1-4H3.
What are the key properties of 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one?
2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one has a molecular weight of 246.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-methoxyphenyl)-2H-furan-5-one is sourced from PubChem (CID 86005121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).