4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol

C45H46N2O2 — CID 164743277

About 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol

4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 164743277) has the molecular formula C45H46N2O2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol
• PubChem CID: 164743277
• Molecular Formula: C45H46N2O2
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.36
• IUPAC Name: 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol
• SMILES: CC(C)(c1ccccc1)c1cccnc1-c1cc(-c2cccc3oc(-c4cc(C5CCCCC5)ccc4O)nc23)cc(C2CCCCC2)c1
• InChI: InChI=1S/C45H46N2O2/c1-45(2,36-18-10-5-11-19-36)39-21-13-25-46-42(39)35-27-33(31-16-8-4-9-17-31)26-34(28-35)37-20-12-22-41-43(37)47-44(49-41)38-29-32(23-24-40(38)48)30-14-6-3-7-15-30/h5,10-13,18-31,48H,3-4,6-9,14-17H2,1-2H3
• InChIKey: LVOIXJCARAKMNS-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol?

The IUPAC name of 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol (CID 164743277) is 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol.

What is the SMILES notation for 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol?

The canonical SMILES for 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(c1ccccc1)c1cccnc1-c1cc(-c2cccc3oc(-c4cc(C5CCCCC5)ccc4O)nc23)cc(C2CCCCC2)c1.

What is the InChIKey of 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol?

The InChIKey is LVOIXJCARAKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O2/c1-45(2,36-18-10-5-11-19-36)39-21-13-25-46-42(39)35-27-33(31-16-8-4-9-17-31)26-34(28-35)37-20-12-22-41-43(37)47-44(49-41)38-29-32(23-24-40(38)48)30-14-6-3-7-15-30/h5,10-13,18-31,48H,3-4,6-9,14-17H2,1-2H3.

What are the key properties of 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol?

4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 646.88 g/mol, XLogP of 12.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-2-[4-[3-cyclohexyl-5-[3-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 164743277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).