N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide

C42H60ClN3O7 — CID 101318490

About N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide

N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide (PubChem CID 101318490) has the molecular formula C42H60ClN3O7 and a molecular weight of 754.41 g/mol. Its IUPAC name is N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 101318490
• Molecular Formula: C42H60ClN3O7
• Molecular Weight: 754.41 g/mol
• Exact Mass: 753.41
• IUPAC Name: N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
• SMILES: CCCCCc1ccc(OC(CC)C(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N3C(=O)OC(CCC)(CCC)C3=O)c2)c(CCCCC)c1
• InChI: InChI=1S/C42H60ClN3O7/c1-9-14-16-18-28-20-23-34(29(26-28)19-17-15-10-2)52-33(13-5)37(48)44-30-21-22-31(43)32(27-30)45-38(49)35(36(47)41(6,7)8)46-39(50)42(24-11-3,25-12-4)53-40(46)51/h20-23,26-27,33,35H,9-19,24-25H2,1-8H3,(H,44,48)(H,45,49)
• InChIKey: FUELRDNWYCDMRC-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.41
LogP ≤ 5	9.84
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide (CID 101318490) is N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide is CCCCCc1ccc(OC(CC)C(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N3C(=O)OC(CCC)(CCC)C3=O)c2)c(CCCCC)c1.

What is the InChIKey of N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide?

The InChIKey is FUELRDNWYCDMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60ClN3O7/c1-9-14-16-18-28-20-23-34(29(26-28)19-17-15-10-2)52-33(13-5)37(48)44-30-21-22-31(43)32(27-30)45-38(49)35(36(47)41(6,7)8)46-39(50)42(24-11-3,25-12-4)53-40(46)51/h20-23,26-27,33,35H,9-19,24-25H2,1-8H3,(H,44,48)(H,45,49).

What are the key properties of N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide?

N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide has a molecular weight of 754.41 g/mol, XLogP of 9.84, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[2-(2,4-dipentylphenoxy)butanoylamino]phenyl]-2-(2,4-dioxo-5,5-dipropyl-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 101318490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).