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

C28H32ClIN2O7 — CID 3333218

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

5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 3333218) has the molecular formula C28H32ClIN2O7 and a molecular weight of 670.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 3333218
• Molecular Formula: C28H32ClIN2O7
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.09
• IUPAC Name: 5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccc(Cl)cc2)C(=O)C2CC2)C1O
• InChI: InChI=1S/C28H32ClIN2O7/c1-38-24-11-17(15-34)10-21(30)26(24)39-23-13-19(27(36)31-8-9-33)12-22(25(23)35)32(28(37)18-4-5-18)14-16-2-6-20(29)7-3-16/h2-3,6-7,10-11,13,18,22-23,25,33-35H,4-5,8-9,12,14-15H2,1H3,(H,31,36)
• InChIKey: OOVOREPWUFOHOF-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 3333218) is 5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-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-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for 5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccc(Cl)cc2)C(=O)C2CC2)C1O.

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

The InChIKey is OOVOREPWUFOHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClIN2O7/c1-38-24-11-17(15-34)10-21(30)26(24)39-23-13-19(27(36)31-8-9-33)12-22(25(23)35)32(28(37)18-4-5-18)14-16-2-6-20(29)7-3-16/h2-3,6-7,10-11,13,18,22-23,25,33-35H,4-5,8-9,12,14-15H2,1H3,(H,31,36).

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

5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 670.93 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 3333218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).