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

C28H31Cl2IN2O7 — CID 3600063

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

5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 3600063) has the molecular formula C28H31Cl2IN2O7 and a molecular weight of 705.37 g/mol. Its IUPAC name is 5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 3600063
• Molecular Formula: C28H31Cl2IN2O7
• Molecular Weight: 705.37 g/mol
• Exact Mass: 704.06
• IUPAC Name: 5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]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)cc2Cl)C(=O)C2CC2)C1O
• InChI: InChI=1S/C28H31Cl2IN2O7/c1-39-24-9-15(14-35)8-21(31)26(24)40-23-11-18(27(37)32-6-7-34)10-22(25(23)36)33(28(38)16-2-3-16)13-17-4-5-19(29)12-20(17)30/h4-5,8-9,11-12,16,22-23,25,34-36H,2-3,6-7,10,13-14H2,1H3,(H,32,37)
• InChIKey: IVINXPZWYUYHGH-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.37
LogP ≤ 5	3.45
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-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 3600063) is 5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]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)cc2Cl)C(=O)C2CC2)C1O.

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

The InChIKey is IVINXPZWYUYHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2IN2O7/c1-39-24-9-15(14-35)8-21(31)26(24)40-23-11-18(27(37)32-6-7-34)10-22(25(23)36)33(28(38)16-2-3-16)13-17-4-5-19(29)12-20(17)30/h4-5,8-9,11-12,16,22-23,25,34-36H,2-3,6-7,10,13-14H2,1H3,(H,32,37).

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

5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 705.37 g/mol, XLogP of 3.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclopropanecarbonyl-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 3600063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).