actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide

C15H18AcNO4- — CID 20708348

IUPACactinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide
SMILESCOC(=O)COc1cccc2c(C[NH-])c(C(C)C)oc12.[Ac]
InChIInChI=1S/C15H18NO4.Ac/c1-9(2)14-11(7-16)10-5-4-6-12(15(10)20-14)19-8-13(17)18-3;/h4-6,9,16H,7-8H2,1-3H3;/q-1;
InChIKeyTUYOHLFDAGIUGU-UHFFFAOYSA-N
MW503.31 g/mol
LogP3.66
Rot. Bonds5

About actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide

actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide (PubChem CID 20708348) has the molecular formula C15H18AcNO4- and a molecular weight of 503.31 g/mol. Its IUPAC name is actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide.

Molecular Properties

Compound Nameactinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide
PubChem CID20708348
Molecular FormulaC15H18AcNO4-
Molecular Weight503.31 g/mol
Exact Mass503.15
IUPAC Nameactinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide
SMILESCOC(=O)COc1cccc2c(C[NH-])c(C(C)C)oc12.[Ac]
InChIInChI=1S/C15H18NO4.Ac/c1-9(2)14-11(7-16)10-5-4-6-12(15(10)20-14)19-8-13(17)18-3;/h4-6,9,16H,7-8H2,1-3H3;/q-1;
InChIKeyTUYOHLFDAGIUGU-UHFFFAOYSA-N
XLogP3.66
TPSA72.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate
CID 15463513
2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351708
methyl 2-[[3-(2-hydroxyethyl)-2-[(E)-prop-1-enyl]-1-benzofuran-7-yl]oxy]acetate
CID 11266259
methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 20708432
2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91562799
2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
CID 54205343
methyl 2-(2-methyl-3-propan-2-ylphenoxy)acetate
CID 143093079
methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]naphthalen-1-yl]oxyacetate
CID 172816463
3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91305588
methyl 2-(3-bromo-2-methoxyphenoxy)acetate
CID 54183204
methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 54559021

Frequently Asked Questions

What is the IUPAC name of actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide?
The IUPAC name of actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide (CID 20708348) is actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide.
What is the SMILES notation for actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide?
The canonical SMILES for actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide is COC(=O)COc1cccc2c(C[NH-])c(C(C)C)oc12.[Ac].
What is the InChIKey of actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide?
The InChIKey is TUYOHLFDAGIUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO4.Ac/c1-9(2)14-11(7-16)10-5-4-6-12(15(10)20-14)19-8-13(17)18-3;/h4-6,9,16H,7-8H2,1-3H3;/q-1;.
What are the key properties of actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide?
actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide has a molecular weight of 503.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide is sourced from PubChem (CID 20708348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).