(R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol

C18H16Br2O2 — CID 124709138

IUPAC(R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol
SMILESCCc1oc2ccccc2c1[C@H](O)c1cc(Br)c(C)c(Br)c1
InChIInChI=1S/C18H16Br2O2/c1-3-15-17(12-6-4-5-7-16(12)22-15)18(21)11-8-13(19)10(2)14(20)9-11/h4-9,18,21H,3H2,1-2H3/t18-/m1/s1
InChIKeyHDVKSPUZURDZDG-GOSISDBHSA-N
MW424.13 g/mol
LogP5.91
Rot. Bonds3

About (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol

(R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol (PubChem CID 124709138) has the molecular formula C18H16Br2O2 and a molecular weight of 424.13 g/mol. Its IUPAC name is (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol.

Molecular Properties

Compound Name(R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol
PubChem CID124709138
Molecular FormulaC18H16Br2O2
Molecular Weight424.13 g/mol
Exact Mass421.95
IUPAC Name(R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol
SMILESCCc1oc2ccccc2c1[C@H](O)c1cc(Br)c(C)c(Br)c1
InChIInChI=1S/C18H16Br2O2/c1-3-15-17(12-6-4-5-7-16(12)22-15)18(21)11-8-13(19)10(2)14(20)9-11/h4-9,18,21H,3H2,1-2H3/t18-/m1/s1
InChIKeyHDVKSPUZURDZDG-GOSISDBHSA-N
XLogP5.91
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.13
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3,5-dibromo-4-(methoxymethoxy)phenyl]-(2-ethyl-1-benzofuran-3-yl)methanol
CID 139503158
1-(4-bromophenyl)-1-(2-ethyl-1-benzofuran-3-yl)-N-methylmethanamine
CID 63504432
1-(2-ethyl-1-benzofuran-3-yl)pentan-1-amine
CID 62956806
1-(2-ethyl-1-benzofuran-3-yl)butan-1-amine
CID 62955226
(3-chloro-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanamine
CID 63506381
(2-ethyl-1-benzofuran-3-yl)-(4-iodophenyl)methanamine
CID 63504591
(5-chloro-2-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanamine
CID 82870692
(2-ethyl-1-benzofuran-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66475548
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
(2,5-dichlorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanamine
CID 63506552
1-(2-ethyl-1-benzofuran-3-yl)-2-methylsulfonylpropan-1-amine
CID 104518865
N-ethyl-1-(2-ethyl-1-benzofuran-3-yl)pentan-1-amine
CID 55195132

Frequently Asked Questions

What is the IUPAC name of (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol?
The IUPAC name of (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol (CID 124709138) is (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol.
What is the SMILES notation for (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol?
The canonical SMILES for (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol is CCc1oc2ccccc2c1[C@H](O)c1cc(Br)c(C)c(Br)c1.
What is the InChIKey of (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol?
The InChIKey is HDVKSPUZURDZDG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16Br2O2/c1-3-15-17(12-6-4-5-7-16(12)22-15)18(21)11-8-13(19)10(2)14(20)9-11/h4-9,18,21H,3H2,1-2H3/t18-/m1/s1.
What are the key properties of (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol?
(R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol has a molecular weight of 424.13 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(3,5-dibromo-4-methylphenyl)-(2-ethyl-1-benzofuran-3-yl)methanol is sourced from PubChem (CID 124709138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).