(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid

C30H31Br2NO7S — CID 68730944

IUPAC(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1.CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2O3.C13H19NO4S/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h3-8,21H,2H2,1H3;5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyGSTVLPBBLLNUIX-UHFFFAOYSA-N
MW709.45 g/mol
LogP7.65
Rot. Bonds10

About (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid

(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid (PubChem CID 68730944) has the molecular formula C30H31Br2NO7S and a molecular weight of 709.45 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid
PubChem CID68730944
Molecular FormulaC30H31Br2NO7S
Molecular Weight709.45 g/mol
Exact Mass707.02
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1.CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2O3.C13H19NO4S/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h3-8,21H,2H2,1H3;5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyGSTVLPBBLLNUIX-UHFFFAOYSA-N
XLogP7.65
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.45
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 448660
CID 448660
CID 57484442
CID 57484442
CID 10282662
CID 10282662
CID 59106078
CID 59106078
CID 59106081
CID 59106081
CID 59106086
CID 59106086
CID 60104227
CID 60104227
CID 60104232
CID 60104232
CID 60105878
CID 60105878
CID 91017962
CID 91017962
CID 92135128
CID 92135128
CID 142803044
CID 142803044

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid (CID 68730944) is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1.CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid?
The InChIKey is GSTVLPBBLLNUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O3.C13H19NO4S/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h3-8,21H,2H2,1H3;5-8H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid?
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid has a molecular weight of 709.45 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid is sourced from PubChem (CID 68730944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).