5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran

C17H16BrClO — CID 162685527

IUPAC5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran
SMILES[2H]C1([2H])Cc2c(Cl)c(Br)cc(-c3ccc(C(C)C)cc3)c2O1
InChIInChI=1S/C17H16BrClO/c1-10(2)11-3-5-12(6-4-11)14-9-15(18)16(19)13-7-8-20-17(13)14/h3-6,9-10H,7-8H2,1-2H3/i8D2
InChIKeyKESGYNAFDHSVPG-MGVXTIMCSA-N
MW353.68 g/mol
LogP5.83
Rot. Bonds2

About 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran

5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran (PubChem CID 162685527) has the molecular formula C17H16BrClO and a molecular weight of 353.68 g/mol. Its IUPAC name is 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran.

Molecular Properties

Compound Name5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran
PubChem CID162685527
Molecular FormulaC17H16BrClO
Molecular Weight353.68 g/mol
Exact Mass352.02
IUPAC Name5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran
SMILES[2H]C1([2H])Cc2c(Cl)c(Br)cc(-c3ccc(C(C)C)cc3)c2O1
InChIInChI=1S/C17H16BrClO/c1-10(2)11-3-5-12(6-4-11)14-9-15(18)16(19)13-7-8-20-17(13)14/h3-6,9-10H,7-8H2,1-2H3/i8D2
InChIKeyKESGYNAFDHSVPG-MGVXTIMCSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.68
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 81050831
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CID 102616185
CID 102616185
CID 104365882
CID 104365882
CID 104365896
CID 104365896
CID 104365906
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CID 104543310
CID 104543310
CID 104543335
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CID 104543348
CID 104543348

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran?
The IUPAC name of 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran (CID 162685527) is 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran.
What is the SMILES notation for 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran?
The canonical SMILES for 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran is [2H]C1([2H])Cc2c(Cl)c(Br)cc(-c3ccc(C(C)C)cc3)c2O1.
What is the InChIKey of 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran?
The InChIKey is KESGYNAFDHSVPG-MGVXTIMCSA-N. The full InChI is InChI=1S/C17H16BrClO/c1-10(2)11-3-5-12(6-4-11)14-9-15(18)16(19)13-7-8-20-17(13)14/h3-6,9-10H,7-8H2,1-2H3/i8D2.
What are the key properties of 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran?
5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran has a molecular weight of 353.68 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran is sourced from PubChem (CID 162685527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).