5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C28H32FIN2O7 — CID 4984830

About 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4984830) has the molecular formula C28H32FIN2O7 and a molecular weight of 654.47 g/mol. Its IUPAC name is 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4984830
• Molecular Formula: C28H32FIN2O7
• Molecular Weight: 654.47 g/mol
• Exact Mass: 654.12
• IUPAC Name: 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCCC(=O)N(Cc1ccccc1F)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C28H32FIN2O7/c1-3-6-25(35)32(15-18-7-4-5-8-20(18)29)22-13-19(28(37)31-9-10-33)14-23(26(22)36)39-27-21(30)11-17(16-34)12-24(27)38-2/h4-5,7-8,11-12,14,16,22-23,26,33,36H,3,6,9-10,13,15H2,1-2H3,(H,31,37)
• InChIKey: YSXARFZABFCLNL-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.47
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4984830) is 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCCC(=O)N(Cc1ccccc1F)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

What is the InChIKey of 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is YSXARFZABFCLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FIN2O7/c1-3-6-25(35)32(15-18-7-4-5-8-20(18)29)22-13-19(28(37)31-9-10-33)14-23(26(22)36)39-27-21(30)11-17(16-34)12-24(27)38-2/h4-5,7-8,11-12,14,16,22-23,26,33,36H,3,6,9-10,13,15H2,1-2H3,(H,31,37).

What are the key properties of 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 654.47 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4984830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).