tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate

C34H44Cl4N2O6 — CID 161300180

About tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate (PubChem CID 161300180) has the molecular formula C34H44Cl4N2O6 and a molecular weight of 718.55 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
• PubChem CID: 161300180
• Molecular Formula: C34H44Cl4N2O6
• Molecular Weight: 718.55 g/mol
• Exact Mass: 716.20
• IUPAC Name: tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
• SMILES: C=CCC(C=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23Cl2NO3.C17H21Cl2NO3/c2*1-6-9-17(11-21,12-7-8-13(18)14(19)10-12)20(5)15(22)23-16(2,3)4/h6-8,10,21H,1,9,11H2,2-5H3;6-8,10-11H,1,9H2,2-5H3
• InChIKey: VHMRRDXGXMSSLD-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.55
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate (CID 161300180) is tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate is C=CCC(C=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate?

The InChIKey is VHMRRDXGXMSSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO3.C17H21Cl2NO3/c2*1-6-9-17(11-21,12-7-8-13(18)14(19)10-12)20(5)15(22)23-16(2,3)4/h6-8,10,21H,1,9,11H2,2-5H3;6-8,10-11H,1,9H2,2-5H3.

What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate?

tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 718.55 g/mol, XLogP of 9.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 161300180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).