[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate

C32H26N2O5 — CID 98172166

IUPAC[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
SMILESCCc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C32H26N2O5/c1-2-21-13-17-24(18-14-21)33-30(35)27-28(34(39-29(27)31(33)36)25-11-7-4-8-12-25)22-15-19-26(20-16-22)38-32(37)23-9-5-3-6-10-23/h3-20,27-29H,2H2,1H3/t27-,28+,29-/m0/s1
InChIKeyPHZGVBIVILFIRP-NHKHRBQYSA-N
MW518.57 g/mol
LogP5.52
Rot. Bonds6

About [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate

[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 98172166) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
PubChem CID98172166
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
SMILESCCc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C32H26N2O5/c1-2-21-13-17-24(18-14-21)33-30(35)27-28(34(39-29(27)31(33)36)25-11-7-4-8-12-25)22-15-19-26(20-16-22)38-32(37)23-9-5-3-6-10-23/h3-20,27-29H,2H2,1H3/t27-,28+,29-/m0/s1
InChIKeyPHZGVBIVILFIRP-NHKHRBQYSA-N
XLogP5.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3R,3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 6587606
[4-[5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 4917572
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124775214
[4-[(3S,3aS,6aS)-2,5-bis(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 98380818
[4-[(3S,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 2013409
[4-[(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 100819128
(3S,3aR,6aR)-3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349710
N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide
CID 93116496
[4-[(3R,3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 6586855
[4-[(3R,3aS,6aS)-5-(2-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 6586271
[4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 6586675
[4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 98383127

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?
The IUPAC name of [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 98172166) is [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.
What is the SMILES notation for [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?
The canonical SMILES for [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is CCc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?
The InChIKey is PHZGVBIVILFIRP-NHKHRBQYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-2-21-13-17-24(18-14-21)33-30(35)27-28(34(39-29(27)31(33)36)25-11-7-4-8-12-25)22-15-19-26(20-16-22)38-32(37)23-9-5-3-6-10-23/h3-20,27-29H,2H2,1H3/t27-,28+,29-/m0/s1.
What are the key properties of [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?
[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate has a molecular weight of 518.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is sourced from PubChem (CID 98172166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).