[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

C24H25I2NO5 — CID 11599975

IUPAC[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
SMILESCC(C)[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
InChIInChI=1S/C24H25I2NO5/c1-13(2)14(3)31-21(28)12-20-22(16-6-4-5-7-19(16)32-20)23(29)15-10-17(25)24(18(26)11-15)30-9-8-27/h4-7,10-11,13-14H,8-9,12,27H2,1-3H3/t14-/m0/s1
InChIKeyCTJZIVGEPIKKTD-AWEZNQCLSA-N
MW661.27 g/mol
LogP5.34
Rot. Bonds9

About [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate (PubChem CID 11599975) has the molecular formula C24H25I2NO5 and a molecular weight of 661.27 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
PubChem CID11599975
Molecular FormulaC24H25I2NO5
Molecular Weight661.27 g/mol
Exact Mass660.98
IUPAC Name[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
SMILESCC(C)[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
InChIInChI=1S/C24H25I2NO5/c1-13(2)14(3)31-21(28)12-20-22(16-6-4-5-7-19(16)32-20)23(29)15-10-17(25)24(18(26)11-15)30-9-8-27/h4-7,10-11,13-14H,8-9,12,27H2,1-3H3/t14-/m0/s1
InChIKeyCTJZIVGEPIKKTD-AWEZNQCLSA-N
XLogP5.34
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate?
The IUPAC name of [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate (CID 11599975) is [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate.
What is the SMILES notation for [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate?
The canonical SMILES for [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate is CC(C)[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1.
What is the InChIKey of [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate?
The InChIKey is CTJZIVGEPIKKTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25I2NO5/c1-13(2)14(3)31-21(28)12-20-22(16-6-4-5-7-19(16)32-20)23(29)15-10-17(25)24(18(26)11-15)30-9-8-27/h4-7,10-11,13-14H,8-9,12,27H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate?
[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate has a molecular weight of 661.27 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 11599975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).