3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid

C39H36N2O4 — CID 18459154

IUPAC3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid
SMILESO=C(O)C(NCCc1ccccc1)C(=O)c1cccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C39H36N2O4/c42-36(35(39(43)44)40-24-23-27-13-4-1-5-14-27)32-21-12-15-28(26-32)25-31-20-10-11-22-33(31)38-41-34(29-16-6-2-7-17-29)37(45-38)30-18-8-3-9-19-30/h1-9,12-19,21-22,26,31,35,40H,10-11,20,23-25H2,(H,43,44)
InChIKeyBENBNINVHJHJGH-UHFFFAOYSA-N
MW596.73 g/mol
LogP7.90
Rot. Bonds12

About 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid

3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid (PubChem CID 18459154) has the molecular formula C39H36N2O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid
PubChem CID18459154
Molecular FormulaC39H36N2O4
Molecular Weight596.73 g/mol
Exact Mass596.27
IUPAC Name3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid
SMILESO=C(O)C(NCCc1ccccc1)C(=O)c1cccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C39H36N2O4/c42-36(35(39(43)44)40-24-23-27-13-4-1-5-14-27)32-21-12-15-28(26-32)25-31-20-10-11-22-33(31)38-41-34(29-16-6-2-7-17-29)37(45-38)30-18-8-3-9-19-30/h1-9,12-19,21-22,26,31,35,40H,10-11,20,23-25H2,(H,43,44)
InChIKeyBENBNINVHJHJGH-UHFFFAOYSA-N
XLogP7.90
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid?
The IUPAC name of 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid (CID 18459154) is 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid.
What is the SMILES notation for 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid?
The canonical SMILES for 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid is O=C(O)C(NCCc1ccccc1)C(=O)c1cccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid?
The InChIKey is BENBNINVHJHJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O4/c42-36(35(39(43)44)40-24-23-27-13-4-1-5-14-27)32-21-12-15-28(26-32)25-31-20-10-11-22-33(31)38-41-34(29-16-6-2-7-17-29)37(45-38)30-18-8-3-9-19-30/h1-9,12-19,21-22,26,31,35,40H,10-11,20,23-25H2,(H,43,44).
What are the key properties of 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid?
3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid has a molecular weight of 596.73 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid is sourced from PubChem (CID 18459154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).