N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide

C36H37IN2O10 — CID 6719949

About N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 6719949) has the molecular formula C36H37IN2O10 and a molecular weight of 784.60 g/mol. Its IUPAC name is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 6719949
• Molecular Formula: C36H37IN2O10
• Molecular Weight: 784.60 g/mol
• Exact Mass: 784.15
• IUPAC Name: N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
• SMILES: COc1cccc(CCN(C(=O)c2cc3cccc(OC)c3o2)[C@@H]2CC(C(=O)NCCO)=C[C@H](Oc3c(I)cc(C=O)cc3OC)[C@H]2O)c1
• InChI: InChI=1S/C36H37IN2O10/c1-45-25-8-4-6-21(14-25)10-12-39(36(44)31-18-23-7-5-9-28(46-2)33(23)49-31)27-17-24(35(43)38-11-13-40)19-29(32(27)42)48-34-26(37)15-22(20-41)16-30(34)47-3/h4-9,14-16,18-20,27,29,32,40,42H,10-13,17H2,1-3H3,(H,38,43)/t27-,29+,32+/m1/s1
• InChIKey: LWEXQAJVDIMIFD-IGKQJQGVSA-N
• XLogP: 4.18
• TPSA: 157.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide (CID 6719949) is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide is COc1cccc(CCN(C(=O)c2cc3cccc(OC)c3o2)[C@@H]2CC(C(=O)NCCO)=C[C@H](Oc3c(I)cc(C=O)cc3OC)[C@H]2O)c1.

What is the InChIKey of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide?

The InChIKey is LWEXQAJVDIMIFD-IGKQJQGVSA-N. The full InChI is InChI=1S/C36H37IN2O10/c1-45-25-8-4-6-21(14-25)10-12-39(36(44)31-18-23-7-5-9-28(46-2)33(23)49-31)27-17-24(35(43)38-11-13-40)19-29(32(27)42)48-34-26(37)15-22(20-41)16-30(34)47-3/h4-9,14-16,18-20,27,29,32,40,42H,10-13,17H2,1-3H3,(H,38,43)/t27-,29+,32+/m1/s1.

What are the key properties of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide?

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 784.60 g/mol, XLogP of 4.18, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6719949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).