5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C36H50ClIN2O7 — CID 3333217

About 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 3333217) has the molecular formula C36H50ClIN2O7 and a molecular weight of 785.16 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 3333217
• Molecular Formula: C36H50ClIN2O7
• Molecular Weight: 785.16 g/mol
• Exact Mass: 784.24
• IUPAC Name: 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCCCCCCCCCCC(=O)N(Cc1ccc(Cl)cc1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C36H50ClIN2O7/c1-3-4-5-6-7-8-9-10-11-12-33(43)40(23-25-13-15-28(37)16-14-25)30-21-27(36(45)39-17-18-41)22-31(34(30)44)47-35-29(38)19-26(24-42)20-32(35)46-2/h13-16,19-20,22,30-31,34,41-42,44H,3-12,17-18,21,23-24H2,1-2H3,(H,39,45)
• InChIKey: KVECOPPZZNEFSQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.16
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 3333217) is 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCCCCCCCCCCC(=O)N(Cc1ccc(Cl)cc1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

What is the InChIKey of 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is KVECOPPZZNEFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClIN2O7/c1-3-4-5-6-7-8-9-10-11-12-33(43)40(23-25-13-15-28(37)16-14-25)30-21-27(36(45)39-17-18-41)22-31(34(30)44)47-35-29(38)19-26(24-42)20-32(35)46-2/h13-16,19-20,22,30-31,34,41-42,44H,3-12,17-18,21,23-24H2,1-2H3,(H,39,45).

What are the key properties of 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 785.16 g/mol, XLogP of 6.31, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 3333217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).