5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C27H29Cl2IN2O5 — CID 5115084

About 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 5115084) has the molecular formula C27H29Cl2IN2O5 and a molecular weight of 659.35 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 5115084
• Molecular Formula: C27H29Cl2IN2O5
• Molecular Weight: 659.35 g/mol
• Exact Mass: 658.05
• IUPAC Name: 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CCC=CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
• InChI: InChI=1S/C27H29Cl2IN2O5/c1-2-3-8-25(34)32(16-17-9-10-19(28)20(29)13-17)22-14-18(27(36)31-11-12-33)15-24(26(22)35)37-23-7-5-4-6-21(23)30/h3-10,13,15,22,24,26,33,35H,2,11-12,14,16H2,1H3,(H,31,36)
• InChIKey: AMEHPVRSDVXTBO-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.35
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 5115084) is 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCC=CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is AMEHPVRSDVXTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2IN2O5/c1-2-3-8-25(34)32(16-17-9-10-19(28)20(29)13-17)22-14-18(27(36)31-11-12-33)15-24(26(22)35)37-23-7-5-4-6-21(23)30/h3-10,13,15,22,24,26,33,35H,2,11-12,14,16H2,1H3,(H,31,36).

What are the key properties of 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 659.35 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 5115084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).