[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

C30H21ClN2O5 — CID 6587606

IUPAC[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
SMILESO=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H21ClN2O5/c31-21-13-15-22(16-14-21)32-28(34)25-26(33(38-27(25)29(32)35)23-9-5-2-6-10-23)19-11-17-24(18-12-19)37-30(36)20-7-3-1-4-8-20/h1-18,25-27H/t25-,26-,27-/m0/s1
InChIKeyAZTWLJFHYAFNLG-QKDODKLFSA-N
MW524.96 g/mol
LogP5.61
Rot. Bonds5

About [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

[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 (PubChem CID 6587606) has the molecular formula C30H21ClN2O5 and a molecular weight of 524.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6587606
Molecular FormulaC30H21ClN2O5
Molecular Weight524.96 g/mol
Exact Mass524.11
IUPAC Name[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
SMILESO=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H21ClN2O5/c31-21-13-15-22(16-14-21)32-28(34)25-26(33(38-27(25)29(32)35)23-9-5-2-6-10-23)19-11-17-24(18-12-19)37-30(36)20-7-3-1-4-8-20/h1-18,25-27H/t25-,26-,27-/m0/s1
InChIKeyAZTWLJFHYAFNLG-QKDODKLFSA-N
XLogP5.61
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 55.61
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'}

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Related Compounds

[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
[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-[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
[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
[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
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
[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-[(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
(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578705
(3R,3aS,6aS)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586740
(3S,3aS,6aR)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100883843

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is AZTWLJFHYAFNLG-QKDODKLFSA-N. The full InChI is InChI=1S/C30H21ClN2O5/c31-21-13-15-22(16-14-21)32-28(34)25-26(33(38-27(25)29(32)35)23-9-5-2-6-10-23)19-11-17-24(18-12-19)37-30(36)20-7-3-1-4-8-20/h1-18,25-27H/t25-,26-,27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 524.96 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6587606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).