3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid

C35H32N2O6 — CID 67139668

About 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid

3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid (PubChem CID 67139668) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid
• PubChem CID: 67139668
• Molecular Formula: C35H32N2O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.23
• IUPAC Name: 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid
• SMILES: COc1cc(-n2c3ccccc3c3c(OCC(C)(C)C(=O)O)cccc32)ccc1OCc1nc(-c2ccccc2)oc1C
• InChI: InChI=1S/C35H32N2O6/c1-22-26(36-33(43-22)23-11-6-5-7-12-23)20-41-29-18-17-24(19-31(29)40-4)37-27-14-9-8-13-25(27)32-28(37)15-10-16-30(32)42-21-35(2,3)34(38)39/h5-19H,20-21H2,1-4H3,(H,38,39)
• InChIKey: OLSBLUASMFWMPC-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid (CID 67139668) is 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid is COc1cc(-n2c3ccccc3c3c(OCC(C)(C)C(=O)O)cccc32)ccc1OCc1nc(-c2ccccc2)oc1C.

What is the InChIKey of 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid?

The InChIKey is OLSBLUASMFWMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-22-26(36-33(43-22)23-11-6-5-7-12-23)20-41-29-18-17-24(19-31(29)40-4)37-27-14-9-8-13-25(27)32-28(37)15-10-16-30(32)42-21-35(2,3)34(38)39/h5-19H,20-21H2,1-4H3,(H,38,39).

What are the key properties of 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid?

3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 576.65 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]carbazol-4-yl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67139668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).