(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid

C16H18O5Se — CID 164946677

IUPAC(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid
SMILESCC[C@H](CC(=O)c1cc2cc(OC)c(OC)cc2[se]1)C(=O)O
InChIInChI=1S/C16H18O5Se/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m1/s1
InChIKeyBWQHPFYQJHFPHN-SECBINFHSA-N
MW369.28 g/mol
LogP2.60
Rot. Bonds7

About (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid

(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid (PubChem CID 164946677) has the molecular formula C16H18O5Se and a molecular weight of 369.28 g/mol. Its IUPAC name is (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid
PubChem CID164946677
Molecular FormulaC16H18O5Se
Molecular Weight369.28 g/mol
Exact Mass370.03
IUPAC Name(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid
SMILESCC[C@H](CC(=O)c1cc2cc(OC)c(OC)cc2[se]1)C(=O)O
InChIInChI=1S/C16H18O5Se/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m1/s1
InChIKeyBWQHPFYQJHFPHN-SECBINFHSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid (CID 164946677) is (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid is CC[C@H](CC(=O)c1cc2cc(OC)c(OC)cc2[se]1)C(=O)O.
What is the InChIKey of (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid?
The InChIKey is BWQHPFYQJHFPHN-SECBINFHSA-N. The full InChI is InChI=1S/C16H18O5Se/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid?
(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid has a molecular weight of 369.28 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxobutanoic acid is sourced from PubChem (CID 164946677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).