1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone

C18H21BrO2 — CID 63943797

IUPAC1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone
SMILESCc1cc(C(C)(C)C)cc(C)c1CC(=O)c1occc1Br
InChIInChI=1S/C18H21BrO2/c1-11-8-13(18(3,4)5)9-12(2)14(11)10-16(20)17-15(19)6-7-21-17/h6-9H,10H2,1-5H3
InChIKeyVMJAWYBFSWTLGL-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.38
Rot. Bonds3

About 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone

1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone (PubChem CID 63943797) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone
PubChem CID63943797
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone
SMILESCc1cc(C(C)(C)C)cc(C)c1CC(=O)c1occc1Br
InChIInChI=1S/C18H21BrO2/c1-11-8-13(18(3,4)5)9-12(2)14(11)10-16(20)17-15(19)6-7-21-17/h6-9H,10H2,1-5H3
InChIKeyVMJAWYBFSWTLGL-UHFFFAOYSA-N
XLogP5.38
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromofuran-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 63943802
1-(3-bromofuran-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 63943212
1-(3-bromofuran-2-yl)butan-1-one
CID 63941447
1-(3-bromofuran-2-yl)-2-(4-bromothiophen-2-yl)ethanone
CID 164655288
1-(3-bromofuran-2-yl)-2-(3-bromophenyl)ethanone
CID 63941449
1-(3-bromofuran-2-yl)-2-(2,4-difluorophenyl)ethanone
CID 64561569
1-(3-bromofuran-2-yl)-2-(3-fluorophenyl)ethanone
CID 63941843
1-(2-methylfuran-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 104789347
2-(4-tert-butyl-2,6-dimethylphenyl)-1-(1-methylpyrazol-3-yl)ethanone
CID 103130364
2-(4-tert-butyl-2,6-dimethylphenyl)-1-pyridin-3-ylethanone
CID 60924746
2-(4-tert-butyl-2,6-dimethylphenyl)-1-(3,4-dihydro-2H-pyran-6-yl)ethanone
CID 102646790
N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide
CID 158717021

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone?
The IUPAC name of 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone (CID 63943797) is 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone?
The canonical SMILES for 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone is Cc1cc(C(C)(C)C)cc(C)c1CC(=O)c1occc1Br.
What is the InChIKey of 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone?
The InChIKey is VMJAWYBFSWTLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-11-8-13(18(3,4)5)9-12(2)14(11)10-16(20)17-15(19)6-7-21-17/h6-9H,10H2,1-5H3.
What are the key properties of 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone?
1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone has a molecular weight of 349.27 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone is sourced from PubChem (CID 63943797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).