4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide

C45H60ClN3O4 — CID 77224869

About 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide

4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (PubChem CID 77224869) has the molecular formula C45H60ClN3O4 and a molecular weight of 742.45 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
• PubChem CID: 77224869
• Molecular Formula: C45H60ClN3O4
• Molecular Weight: 742.45 g/mol
• Exact Mass: 741.43
• IUPAC Name: 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(C)(C)NC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C45H60ClN3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(50)48-36-44(2,3)49-43(52)45(4,5)53-40-32-26-37(27-33-40)34-35-47-42(51)38-28-30-39(46)31-29-38/h7-8,10-11,13-14,16-17,19-20,22-23,26-33H,6,9,12,15,18,21,24-25,34-36H2,1-5H3,(H,47,51)(H,48,50)(H,49,52)
• InChIKey: VLODGQSFNQJCTE-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.45
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (CID 77224869) is 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(C)(C)NC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

The InChIKey is VLODGQSFNQJCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60ClN3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(50)48-36-44(2,3)49-43(52)45(4,5)53-40-32-26-37(27-33-40)34-35-47-42(51)38-28-30-39(46)31-29-38/h7-8,10-11,13-14,16-17,19-20,22-23,26-33H,6,9,12,15,18,21,24-25,34-36H2,1-5H3,(H,47,51)(H,48,50)(H,49,52).

What are the key properties of 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide has a molecular weight of 742.45 g/mol, XLogP of 9.96, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide is sourced from PubChem (CID 77224869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).