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

C39H32N2O6 — CID 11563538

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

(2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid (PubChem CID 11563538) has the molecular formula C39H32N2O6 and a molecular weight of 624.69 g/mol. Its IUPAC name is (2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid
• PubChem CID: 11563538
• Molecular Formula: C39H32N2O6
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.23
• IUPAC Name: (2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid
• SMILES: COc1cc(Cn2c3ccccc3c3c(O[C@@H](C(=O)O)c4ccccc4)cccc32)ccc1OCc1nc(-c2ccccc2)oc1C
• InChI: InChI=1S/C39H32N2O6/c1-25-30(40-38(46-25)28-14-7-4-8-15-28)24-45-33-21-20-26(22-35(33)44-2)23-41-31-17-10-9-16-29(31)36-32(41)18-11-19-34(36)47-37(39(42)43)27-12-5-3-6-13-27/h3-22,37H,23-24H2,1-2H3,(H,42,43)/t37-/m1/s1
• InChIKey: JDJNTDWBSDINTJ-DIPNUNPCSA-N
• XLogP: 8.60
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid (CID 11563538) is (2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid.

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

The canonical SMILES for (2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid is COc1cc(Cn2c3ccccc3c3c(O[C@@H](C(=O)O)c4ccccc4)cccc32)ccc1OCc1nc(-c2ccccc2)oc1C.

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

The InChIKey is JDJNTDWBSDINTJ-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H32N2O6/c1-25-30(40-38(46-25)28-14-7-4-8-15-28)24-45-33-21-20-26(22-35(33)44-2)23-41-31-17-10-9-16-29(31)36-32(41)18-11-19-34(36)47-37(39(42)43)27-12-5-3-6-13-27/h3-22,37H,23-24H2,1-2H3,(H,42,43)/t37-/m1/s1.

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

(2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid has a molecular weight of 624.69 g/mol, XLogP of 8.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-phenylacetic acid is sourced from PubChem (CID 11563538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).