ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate

C30H33IN2O6 — CID 24862305

About ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate

ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate (PubChem CID 24862305) has the molecular formula C30H33IN2O6 and a molecular weight of 644.51 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate
• PubChem CID: 24862305
• Molecular Formula: C30H33IN2O6
• Molecular Weight: 644.51 g/mol
• Exact Mass: 644.14
• IUPAC Name: ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate
• SMILES: CCOC(=O)[C@@H](CCI)Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1
• InChI: InChI=1S/C30H33IN2O6/c1-3-36-29(34)28(16-17-31)38-25-9-6-8-22(20-25)21-33(30-32-26-10-4-5-11-27(26)39-30)18-7-19-37-24-14-12-23(35-2)13-15-24/h4-6,8-15,20,28H,3,7,16-19,21H2,1-2H3/t28-/m1/s1
• InChIKey: YUPKXGZWKXQQIN-MUUNZHRXSA-N
• XLogP: 6.45
• TPSA: 83.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.51
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate?

The IUPAC name of ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate (CID 24862305) is ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate.

What is the SMILES notation for ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate?

The canonical SMILES for ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate is CCOC(=O)[C@@H](CCI)Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1.

What is the InChIKey of ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate?

The InChIKey is YUPKXGZWKXQQIN-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33IN2O6/c1-3-36-29(34)28(16-17-31)38-25-9-6-8-22(20-25)21-33(30-32-26-10-4-5-11-27(26)39-30)18-7-19-37-24-14-12-23(35-2)13-15-24/h4-6,8-15,20,28H,3,7,16-19,21H2,1-2H3/t28-/m1/s1.

What are the key properties of ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate?

ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate has a molecular weight of 644.51 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate is sourced from PubChem (CID 24862305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).