N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline

C35H36N2O — CID 143208735

About N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline

N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline (PubChem CID 143208735) has the molecular formula C35H36N2O and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline
• PubChem CID: 143208735
• Molecular Formula: C35H36N2O
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.28
• IUPAC Name: N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline
• SMILES: CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2ccccc2)c(C2=CCC=CC=C2)o1
• InChI: InChI=1S/C35H36N2O/c1-24(2)29-22-15-23-30(25(3)4)33(29)36-32(27-18-13-8-14-19-27)35-37-31(26-16-11-7-12-17-26)34(38-35)28-20-9-5-6-10-21-28/h5-9,11-25,32,36H,10H2,1-4H3
• InChIKey: UZTVKUGURZEWQV-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 38.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline?

The IUPAC name of N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline (CID 143208735) is N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline.

What is the SMILES notation for N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline?

The canonical SMILES for N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2ccccc2)c(C2=CCC=CC=C2)o1.

What is the InChIKey of N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline?

The InChIKey is UZTVKUGURZEWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O/c1-24(2)29-22-15-23-30(25(3)4)33(29)36-32(27-18-13-8-14-19-27)35-37-31(26-16-11-7-12-17-26)34(38-35)28-20-9-5-6-10-21-28/h5-9,11-25,32,36H,10H2,1-4H3.

What are the key properties of N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline?

N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 500.69 g/mol, XLogP of 9.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-cyclohepta-1,4,6-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 143208735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).