4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one

C98H89I14N5O22S2 — CID 161250518

About 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one

4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one (PubChem CID 161250518) has the molecular formula C98H89I14N5O22S2 and a molecular weight of 3529.59 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one
• PubChem CID: 161250518
• Molecular Formula: C98H89I14N5O22S2
• Molecular Weight: 3529.59 g/mol
• Exact Mass: 3528.21
• IUPAC Name: 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one
• SMILES: CCC(=O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.CCNC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.COc1ccc(S(=O)(=O)N[C@H](CO)Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)cc1.CS(=O)(=O)NC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1.NCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
• InChI: InChI=1S/C22H21I2NO6S.C17H16I2O3.C16H15I2NO3.C15H12I3NO5S.C15H14I3NO3.C13H11I2NO2/c1-30-17-6-8-19(9-7-17)32(28,29)25-15(13-26)10-14-11-20(23)22(21(24)12-14)31-18-4-2-16(27)3-5-18;1-2-12(20)4-3-11-9-15(18)17(16(19)10-11)22-14-7-5-13(21)6-8-14;1-2-19-15(21)9-10-7-13(17)16(14(18)8-10)22-12-5-3-11(20)4-6-12;1-25(22,23)19-14(21)6-8-4-11(17)15(12(18)5-8)24-9-2-3-13(20)10(16)7-9;16-11-6-10(1-2-14(11)21)22-15-12(17)4-8(5-13(15)18)3-9(19)7-20;14-11-5-8(7-16)6-12(15)13(11)18-10-3-1-9(17)2-4-10/h2-9,11-12,15,25-27H,10,13H2,1H3;5-10,21H,2-4H2,1H3;3-8,20H,2,9H2,1H3,(H,19,21);2-5,7,20H,6H2,1H3,(H,19,21);1-2,4-6,9,20-21H,3,7,19H2;1-6,17H,7,16H2/t15-;;;;9-;/m0...0./s1
• InChIKey: VBFBCPYKLAWDJD-LNFGVKEMSA-N
• XLogP: 24.99
• TPSA: 434.07 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3529.59
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one?

The IUPAC name of 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one (CID 161250518) is 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one.

What is the SMILES notation for 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one?

The canonical SMILES for 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one is CCC(=O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.CCNC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.COc1ccc(S(=O)(=O)N[C@H](CO)Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)cc1.CS(=O)(=O)NC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1.NCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1.

What is the InChIKey of 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one?

The InChIKey is VBFBCPYKLAWDJD-LNFGVKEMSA-N. The full InChI is InChI=1S/C22H21I2NO6S.C17H16I2O3.C16H15I2NO3.C15H12I3NO5S.C15H14I3NO3.C13H11I2NO2/c1-30-17-6-8-19(9-7-17)32(28,29)25-15(13-26)10-14-11-20(23)22(21(24)12-14)31-18-4-2-16(27)3-5-18;1-2-12(20)4-3-11-9-15(18)17(16(19)10-11)22-14-7-5-13(21)6-8-14;1-2-19-15(21)9-10-7-13(17)16(14(18)8-10)22-12-5-3-11(20)4-6-12;1-25(22,23)19-14(21)6-8-4-11(17)15(12(18)5-8)24-9-2-3-13(20)10(16)7-9;16-11-6-10(1-2-14(11)21)22-15-12(17)4-8(5-13(15)18)3-9(19)7-20;14-11-5-8(7-16)6-12(15)13(11)18-10-3-1-9(17)2-4-10/h2-9,11-12,15,25-27H,10,13H2,1H3;5-10,21H,2-4H2,1H3;3-8,20H,2,9H2,1H3,(H,19,21);2-5,7,20H,6H2,1H3,(H,19,21);1-2,4-6,9,20-21H,3,7,19H2;1-6,17H,7,16H2/t15-;;;;9-;/m0...0./s1.

What are the key properties of 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one?

4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one has a molecular weight of 3529.59 g/mol, XLogP of 24.99, 33 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]-2-iodophenol;4-[4-(aminomethyl)-2,6-diiodophenoxy]phenol;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]-4-methoxybenzenesulfonamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N-methylsulfonylacetamide;1-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]pentan-3-one is sourced from PubChem (CID 161250518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).