N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen

C₃₉H₅₇NO₈ — CID 171557195

About N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen (PubChem CID 171557195) has the molecular formula C₃₉H₅₇NO₈ and a molecular weight of 667.88 g/mol. Its IUPAC name is N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen
• PubChem CID: 171557195
• Molecular Formula: C₃₉H₅₇NO₈
• Molecular Weight: 667.88 g/mol
• Exact Mass: 667.41
• IUPAC Name: N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen
• SMILES: CC(C)C(=O)CCOCC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)NC(=O)c1ccc(-c2ccc(C(=O)C(C)C)cc2)cc1.[H][H]
• InChI: InChI=1S/C39H55NO8.H2/c1-26(2)34(41)17-20-46-23-39(24-47-21-18-35(42)27(3)4,25-48-22-19-36(43)28(5)6)40-38(45)33-15-11-31(12-16-33)30-9-13-32(14-10-30)37(44)29(7)8;/h9-16,26-29H,17-25H2,1-8H3,(H,40,45);1H
• InChIKey: GUWMAZHALDEBAN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.88
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen?

The IUPAC name of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen (CID 171557195) is N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen.

What is the SMILES notation for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen?

The canonical SMILES for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen is CC(C)C(=O)CCOCC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)NC(=O)c1ccc(-c2ccc(C(=O)C(C)C)cc2)cc1.[H][H].

What is the InChIKey of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen?

The InChIKey is GUWMAZHALDEBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO8.H2/c1-26(2)34(41)17-20-46-23-39(24-47-21-18-35(42)27(3)4,25-48-22-19-36(43)28(5)6)40-38(45)33-15-11-31(12-16-33)30-9-13-32(14-10-30)37(44)29(7)8;/h9-16,26-29H,17-25H2,1-8H3,(H,40,45);1H.

What are the key properties of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen?

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen has a molecular weight of 667.88 g/mol, XLogP of 6.80, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen is sourced from PubChem (CID 171557195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171557195 — identifiers, structure, computed properties (public domain)

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