(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone

C17H12Br2O4 — CID 169442050

IUPAC(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
SMILESCCc1oc2cc(O)ccc2c1C(=O)[13c]1[13cH][13c](Br)[13c](O)[13c](Br)[13cH]1
InChIInChI=1S/C17H12Br2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3/i5+1,6+1,8+1,11+1,12+1,17+1
InChIKeyFEXBXMFVRKZOOZ-VIKNPIARSA-N
MW446.04 g/mol
LogP5.16
Rot. Bonds3

About (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone

(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone (PubChem CID 169442050) has the molecular formula C17H12Br2O4 and a molecular weight of 446.04 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
PubChem CID169442050
Molecular FormulaC17H12Br2O4
Molecular Weight446.04 g/mol
Exact Mass443.93
IUPAC Name(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
SMILESCCc1oc2cc(O)ccc2c1C(=O)[13c]1[13cH][13c](Br)[13c](O)[13c](Br)[13cH]1
InChIInChI=1S/C17H12Br2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3/i5+1,6+1,8+1,11+1,12+1,17+1
InChIKeyFEXBXMFVRKZOOZ-VIKNPIARSA-N
XLogP5.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.04
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone with MolForge

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Related Compounds

(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
CID 175473718
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
CID 169438137
N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
CID 170394311
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-propylsulfonylphenyl)-1-benzofuran-6-sulfonamide
CID 10218960
[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
CID 157451259
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone;(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-6-methyl-1-benzofuran-3-yl)methanone;(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone;(4-hydroxy-3,5-diiodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone;(4-hydroxy-3,5-diiodophenyl)-[2-(2-methylpropyl)-1-benzofuran-3-yl]methanone;(4-hydroxy-3-iodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 159924231
(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
CID 167562014
(3,5-dibromo-4-hydroxyphenyl)-[(4Z,5E)-2-ethyl-4-ethylidene-5-prop-2-enylidenefuran-3-yl]methanone
CID 143152515
(3-bromo-4-hydroxyphenyl)-(5-chloro-2-ethyl-1-benzofuran-3-yl)methanone
CID 71512296

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone?
The IUPAC name of (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone (CID 169442050) is (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone?
The canonical SMILES for (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone is CCc1oc2cc(O)ccc2c1C(=O)[13c]1[13cH][13c](Br)[13c](O)[13c](Br)[13cH]1.
What is the InChIKey of (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone?
The InChIKey is FEXBXMFVRKZOOZ-VIKNPIARSA-N. The full InChI is InChI=1S/C17H12Br2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3/i5+1,6+1,8+1,11+1,12+1,17+1.
What are the key properties of (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone?
(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone has a molecular weight of 446.04 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 169442050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).