3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide

C36H32N2O3 — CID 11387144

IUPAC3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide
SMILESO=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C36H32N2O3/c39-35(38-40-25-26-13-4-1-5-14-26)31-21-12-15-27(24-31)23-30-20-10-11-22-32(30)36-37-33(28-16-6-2-7-17-28)34(41-36)29-18-8-3-9-19-29/h1-9,12-19,21-22,24,30H,10-11,20,23,25H2,(H,38,39)/t30-/m0/s1
InChIKeyZCWNNMZVVGSKSY-PMERELPUSA-N
MW540.66 g/mol
LogP8.30
Rot. Bonds9

About 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide

3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide (PubChem CID 11387144) has the molecular formula C36H32N2O3 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide.

Molecular Properties

Compound Name3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide
PubChem CID11387144
Molecular FormulaC36H32N2O3
Molecular Weight540.66 g/mol
Exact Mass540.24
IUPAC Name3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide
SMILESO=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C36H32N2O3/c39-35(38-40-25-26-13-4-1-5-14-26)31-21-12-15-27(24-31)23-30-20-10-11-22-32(30)36-37-33(28-16-6-2-7-17-28)34(41-36)29-18-8-3-9-19-29/h1-9,12-19,21-22,24,30H,10-11,20,23,25H2,(H,38,39)/t30-/m0/s1
InChIKeyZCWNNMZVVGSKSY-PMERELPUSA-N
XLogP8.30
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide?
The IUPAC name of 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide (CID 11387144) is 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide.
What is the SMILES notation for 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide?
The canonical SMILES for 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide is O=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide?
The InChIKey is ZCWNNMZVVGSKSY-PMERELPUSA-N. The full InChI is InChI=1S/C36H32N2O3/c39-35(38-40-25-26-13-4-1-5-14-26)31-21-12-15-27(24-31)23-30-20-10-11-22-32(30)36-37-33(28-16-6-2-7-17-28)34(41-36)29-18-8-3-9-19-29/h1-9,12-19,21-22,24,30H,10-11,20,23,25H2,(H,38,39)/t30-/m0/s1.
What are the key properties of 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide?
3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide has a molecular weight of 540.66 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-N-phenylmethoxybenzamide is sourced from PubChem (CID 11387144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).