N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline

C78H72N8O4 — CID 139105479

About N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline

N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline (PubChem CID 139105479) has the molecular formula C78H72N8O4 and a molecular weight of 1185.49 g/mol. Its IUPAC name is N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline
• PubChem CID: 139105479
• Molecular Formula: C78H72N8O4
• Molecular Weight: 1185.49 g/mol
• Exact Mass: 1184.57
• IUPAC Name: N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline
• SMILES: CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2Nc2ccccc2C2=N[C@H](c3ccccc3)CO2)=N1.CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2Nc2ccccc2C2=N[C@H](c3ccccc3)CO2)=N1
• InChI: InChI=1S/2C39H36N4O2/c2*1-26(2)36-24-44-38(42-36)30-18-8-12-22-34(30)40-32-20-10-6-16-28(32)29-17-7-11-21-33(29)41-35-23-13-9-19-31(35)39-43-37(25-45-39)27-14-4-3-5-15-27/h2*3-23,26,36-37,40-41H,24-25H2,1-2H3/t2*36-,37+/m11/s1
• InChIKey: XWWSAPSHUJZIKD-PUDQRMOKSA-N
• XLogP: 18.32
• TPSA: 134.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.49
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline?

The IUPAC name of N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline (CID 139105479) is N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline.

What is the SMILES notation for N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline?

The canonical SMILES for N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline is CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2Nc2ccccc2C2=N[C@H](c3ccccc3)CO2)=N1.CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2Nc2ccccc2C2=N[C@H](c3ccccc3)CO2)=N1.

What is the InChIKey of N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline?

The InChIKey is XWWSAPSHUJZIKD-PUDQRMOKSA-N. The full InChI is InChI=1S/2C39H36N4O2/c2*1-26(2)36-24-44-38(42-36)30-18-8-12-22-34(30)40-32-20-10-6-16-28(32)29-17-7-11-21-33(29)41-35-23-13-9-19-31(35)39-43-37(25-45-39)27-14-4-3-5-15-27/h2*3-23,26,36-37,40-41H,24-25H2,1-2H3/t2*36-,37+/m11/s1.

What are the key properties of N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline?

N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline has a molecular weight of 1185.49 g/mol, XLogP of 18.32, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline is sourced from PubChem (CID 139105479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).