2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid

C44H40N4O7 — CID 69422741

About 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid

2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid (PubChem CID 69422741) has the molecular formula C44H40N4O7 and a molecular weight of 736.83 g/mol. Its IUPAC name is 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid
• PubChem CID: 69422741
• Molecular Formula: C44H40N4O7
• Molecular Weight: 736.83 g/mol
• Exact Mass: 736.29
• IUPAC Name: 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid
• SMILES: CCC(=Cc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1OCc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
• InChI: InChI=1S/C44H40N4O7/c1-4-33(44(49)50)23-36-25-48(24-31-15-19-37(20-16-31)51-27-39-29(2)54-41(45-39)34-11-7-5-8-12-34)47-43(36)53-26-32-17-21-38(22-18-32)52-28-40-30(3)55-42(46-40)35-13-9-6-10-14-35/h5-23,25H,4,24,26-28H2,1-3H3,(H,49,50)
• InChIKey: XSJOUVDXAWXIMD-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 134.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.83
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid?

The IUPAC name of 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid (CID 69422741) is 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid.

What is the SMILES notation for 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid?

The canonical SMILES for 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid is CCC(=Cc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1OCc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.

What is the InChIKey of 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid?

The InChIKey is XSJOUVDXAWXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4O7/c1-4-33(44(49)50)23-36-25-48(24-31-15-19-37(20-16-31)51-27-39-29(2)54-41(45-39)34-11-7-5-8-12-34)47-43(36)53-26-32-17-21-38(22-18-32)52-28-40-30(3)55-42(46-40)35-13-9-6-10-14-35/h5-23,25H,4,24,26-28H2,1-3H3,(H,49,50).

What are the key properties of 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid?

2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 736.83 g/mol, XLogP of 9.47, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 69422741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).