N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide

C46H55ClN4O7 — CID 20821043

About N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide

N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide (PubChem CID 20821043) has the molecular formula C46H55ClN4O7 and a molecular weight of 811.42 g/mol. Its IUPAC name is N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide.

Molecular Properties

• Compound Name: N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide
• PubChem CID: 20821043
• Molecular Formula: C46H55ClN4O7
• Molecular Weight: 811.42 g/mol
• Exact Mass: 810.38
• IUPAC Name: N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)c2cc(=O)oc3ccccc23)N2C(=O)CN(Cc3ccccc3)C2=O)c1
• InChI: InChI=1S/C46H55ClN4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-40(52)48-34-27-28-37(47)38(29-34)49-45(56)43(44(55)36-30-42(54)58-39-25-21-20-24-35(36)39)51-41(53)32-50(46(51)57)31-33-22-17-16-18-23-33/h16-18,20-25,27-30,43H,2-15,19,26,31-32H2,1H3,(H,48,52)(H,49,56)
• InChIKey: BOBOJEKDWHNBKD-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 146.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.42
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide?

The IUPAC name of N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide (CID 20821043) is N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide.

What is the SMILES notation for N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide?

The canonical SMILES for N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)c2cc(=O)oc3ccccc23)N2C(=O)CN(Cc3ccccc3)C2=O)c1.

What is the InChIKey of N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide?

The InChIKey is BOBOJEKDWHNBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-40(52)48-34-27-28-37(47)38(29-34)49-45(56)43(44(55)36-30-42(54)58-39-25-21-20-24-35(36)39)51-41(53)32-50(46(51)57)31-33-22-17-16-18-23-33/h16-18,20-25,27-30,43H,2-15,19,26,31-32H2,1H3,(H,48,52)(H,49,56).

What are the key properties of N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide?

N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide has a molecular weight of 811.42 g/mol, XLogP of 10.30, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide is sourced from PubChem (CID 20821043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).