[(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid

C89H85I8N3O20 — CID 159391425

IUPAC[(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid
SMILESCCCOc1c(I)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1I.CCNCCOc1c(I)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1I.CCNCCOc1c(I)cc(C(=O)c2c(CC(=O)O[C@@H](C)CC)oc3ccccc23)cc1I.CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
InChIInChI=1S/C25H27I2NO5.C23H23I2NO5.C21H19I2NO5.C20H16I2O5/c1-4-15(3)32-22(29)14-21-23(17-8-6-7-9-20(17)33-21)24(30)16-12-18(26)25(19(27)13-16)31-11-10-28-5-2;1-3-13(2)30-20(27)12-19-21(15-6-4-5-7-18(15)31-19)22(28)14-10-16(24)23(17(25)11-14)29-9-8-26;1-2-24-7-8-28-21-14(22)9-12(10-15(21)23)20(27)19-13-5-3-4-6-16(13)29-17(19)11-18(25)26;1-2-7-26-20-13(21)8-11(9-14(20)22)19(25)18-12-5-3-4-6-15(12)27-16(18)10-17(23)24/h6-9,12-13,15,28H,4-5,10-11,14H2,1-3H3;4-7,10-11,13H,3,8-9,12,26H2,1-2H3;3-6,9-10,24H,2,7-8,11H2,1H3,(H,25,26);3-6,8-9H,2,7,10H2,1H3,(H,23,24)/t15-;13-;;/m00../s1
InChIKeyLMDWBARLRGLDLJ-JYJSYPDBSA-N
MW2531.89 g/mol
LogP20.62
Rot. Bonds36

About [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid

[(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid (PubChem CID 159391425) has the molecular formula C89H85I8N3O20 and a molecular weight of 2531.89 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid
PubChem CID159391425
Molecular FormulaC89H85I8N3O20
Molecular Weight2531.89 g/mol
Exact Mass2530.81
IUPAC Name[(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid
SMILESCCCOc1c(I)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1I.CCNCCOc1c(I)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1I.CCNCCOc1c(I)cc(C(=O)c2c(CC(=O)O[C@@H](C)CC)oc3ccccc23)cc1I.CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
InChIInChI=1S/C25H27I2NO5.C23H23I2NO5.C21H19I2NO5.C20H16I2O5/c1-4-15(3)32-22(29)14-21-23(17-8-6-7-9-20(17)33-21)24(30)16-12-18(26)25(19(27)13-16)31-11-10-28-5-2;1-3-13(2)30-20(27)12-19-21(15-6-4-5-7-18(15)31-19)22(28)14-10-16(24)23(17(25)11-14)29-9-8-26;1-2-24-7-8-28-21-14(22)9-12(10-15(21)23)20(27)19-13-5-3-4-6-16(13)29-17(19)11-18(25)26;1-2-7-26-20-13(21)8-11(9-14(20)22)19(25)18-12-5-3-4-6-15(12)27-16(18)10-17(23)24/h6-9,12-13,15,28H,4-5,10-11,14H2,1-3H3;4-7,10-11,13H,3,8-9,12,26H2,1-2H3;3-6,9-10,24H,2,7-8,11H2,1H3,(H,25,26);3-6,8-9H,2,7,10H2,1H3,(H,23,24)/t15-;13-;;/m00../s1
InChIKeyLMDWBARLRGLDLJ-JYJSYPDBSA-N
XLogP20.62
TPSA335.04 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002531.89
LogP ≤ 520.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid?
The IUPAC name of [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid (CID 159391425) is [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid.
What is the SMILES notation for [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid?
The canonical SMILES for [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid is CCCOc1c(I)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1I.CCNCCOc1c(I)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1I.CCNCCOc1c(I)cc(C(=O)c2c(CC(=O)O[C@@H](C)CC)oc3ccccc23)cc1I.CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1.
What is the InChIKey of [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid?
The InChIKey is LMDWBARLRGLDLJ-JYJSYPDBSA-N. The full InChI is InChI=1S/C25H27I2NO5.C23H23I2NO5.C21H19I2NO5.C20H16I2O5/c1-4-15(3)32-22(29)14-21-23(17-8-6-7-9-20(17)33-21)24(30)16-12-18(26)25(19(27)13-16)31-11-10-28-5-2;1-3-13(2)30-20(27)12-19-21(15-6-4-5-7-18(15)31-19)22(28)14-10-16(24)23(17(25)11-14)29-9-8-26;1-2-24-7-8-28-21-14(22)9-12(10-15(21)23)20(27)19-13-5-3-4-6-16(13)29-17(19)11-18(25)26;1-2-7-26-20-13(21)8-11(9-14(20)22)19(25)18-12-5-3-4-6-15(12)27-16(18)10-17(23)24/h6-9,12-13,15,28H,4-5,10-11,14H2,1-3H3;4-7,10-11,13H,3,8-9,12,26H2,1-2H3;3-6,9-10,24H,2,7-8,11H2,1H3,(H,25,26);3-6,8-9H,2,7,10H2,1H3,(H,23,24)/t15-;13-;;/m00../s1.
What are the key properties of [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid?
[(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid has a molecular weight of 2531.89 g/mol, XLogP of 20.62, 36 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;[(2S)-butan-2-yl] 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate;2-[3-(3,5-diiodo-4-propoxybenzoyl)-1-benzofuran-2-yl]acetic acid;2-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetic acid is sourced from PubChem (CID 159391425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).