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

C43H39NO10 — CID 46938545

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

2-[4-[[3-[[4-(4-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938545) has the molecular formula C43H39NO10 and a molecular weight of 729.78 g/mol. Its IUPAC name is 2-[4-[[3-[[4-(4-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-(4-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
• PubChem CID: 46938545
• Molecular Formula: C43H39NO10
• Molecular Weight: 729.78 g/mol
• Exact Mass: 729.26
• IUPAC Name: 2-[4-[[3-[[4-(4-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
• SMILES: CCCCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
• InChI: InChI=1S/C43H39NO10/c1-2-3-4-5-6-28-8-17-36(18-9-28)54-37-23-15-33(16-24-37)44-41(47)38-25-29(26-52-34-19-11-30(12-20-34)39(45)42(48)49)7-10-32(38)27-53-35-21-13-31(14-22-35)40(46)43(50)51/h7-25H,2-6,26-27H2,1H3,(H,44,47)(H,48,49)(H,50,51)
• InChIKey: BPNMNVUNRAEHAO-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 165.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[3-[[4-(4-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938545) is 2-[4-[[3-[[4-(4-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.

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

The canonical SMILES for 2-[4-[[3-[[4-(4-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is CCCCCCc1ccc(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-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?

The InChIKey is BPNMNVUNRAEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39NO10/c1-2-3-4-5-6-28-8-17-36(18-9-28)54-37-23-15-33(16-24-37)44-41(47)38-25-29(26-52-34-19-11-30(12-20-34)39(45)42(48)49)7-10-32(38)27-53-35-21-13-31(14-22-35)40(46)43(50)51/h7-25H,2-6,26-27H2,1H3,(H,44,47)(H,48,49)(H,50,51).

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

2-[4-[[3-[[4-(4-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 729.78 g/mol, XLogP of 8.55, 19 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-hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).