2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid

C41H35NO10 — CID 46938649

About 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid

2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938649) has the molecular formula C41H35NO10 and a molecular weight of 701.73 g/mol. Its IUPAC name is 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
• PubChem CID: 46938649
• Molecular Formula: C41H35NO10
• Molecular Weight: 701.73 g/mol
• Exact Mass: 701.23
• IUPAC Name: 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
• SMILES: CCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
• InChI: InChI=1S/C41H35NO10/c1-2-3-4-26-6-15-34(16-7-26)52-35-21-13-31(14-22-35)42-39(45)36-23-27(24-50-32-17-9-28(10-18-32)37(43)40(46)47)5-8-30(36)25-51-33-19-11-29(12-20-33)38(44)41(48)49/h5-23H,2-4,24-25H2,1H3,(H,42,45)(H,46,47)(H,48,49)
• InChIKey: MJSCCOSZGJAQLS-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 165.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.73
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?

The IUPAC name of 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938649) is 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is CCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?

The InChIKey is MJSCCOSZGJAQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO10/c1-2-3-4-26-6-15-34(16-7-26)52-35-21-13-31(14-22-35)42-39(45)36-23-27(24-50-32-17-9-28(10-18-32)37(43)40(46)47)5-8-30(36)25-51-33-19-11-29(12-20-33)38(44)41(48)49/h5-23H,2-4,24-25H2,1H3,(H,42,45)(H,46,47)(H,48,49).

What are the key properties of 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?

2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 701.73 g/mol, XLogP of 7.77, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).