ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

C25H23I2NO7 — CID 123789102

About ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate (PubChem CID 123789102) has the molecular formula C25H23I2NO7 and a molecular weight of 703.27 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
• PubChem CID: 123789102
• Molecular Formula: C25H23I2NO7
• Molecular Weight: 703.27 g/mol
• Exact Mass: 702.96
• IUPAC Name: ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)NC(I)(Oc1ccc(O)cc1)C(=O)I
• InChI: InChI=1S/C25H23I2NO7/c1-2-33-23(31)22(28-25(27,24(26)32)35-21-13-7-18(30)8-14-21)15-16-3-9-19(10-4-16)34-20-11-5-17(29)6-12-20/h3-14,22,28-30H,2,15H2,1H3/t22-,25?/m0/s1
• InChIKey: GZGLULSFRKZCGU-XADRRFQNSA-N
• XLogP: 5.08
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.27
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate (CID 123789102) is ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)NC(I)(Oc1ccc(O)cc1)C(=O)I.

What is the InChIKey of ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?

The InChIKey is GZGLULSFRKZCGU-XADRRFQNSA-N. The full InChI is InChI=1S/C25H23I2NO7/c1-2-33-23(31)22(28-25(27,24(26)32)35-21-13-7-18(30)8-14-21)15-16-3-9-19(10-4-16)34-20-11-5-17(29)6-12-20/h3-14,22,28-30H,2,15H2,1H3/t22-,25?/m0/s1.

What are the key properties of ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?

ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate has a molecular weight of 703.27 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate is sourced from PubChem (CID 123789102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).