[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

C30H20N4O9 — CID 98380818

IUPAC[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
SMILESO=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C30H20N4O9/c35-28-25-26(18-6-16-24(17-7-18)42-30(37)19-4-2-1-3-5-19)32(21-10-14-23(15-11-21)34(40)41)43-27(25)29(36)31(28)20-8-12-22(13-9-20)33(38)39/h1-17,25-27H/t25-,26+,27-/m0/s1
InChIKeyHUFMLFFVGLRPHU-VJGNERBWSA-N
MW580.51 g/mol
LogP4.77
Rot. Bonds7

About [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

[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 (PubChem CID 98380818) has the molecular formula C30H20N4O9 and a molecular weight of 580.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID98380818
Molecular FormulaC30H20N4O9
Molecular Weight580.51 g/mol
Exact Mass580.12
IUPAC Name[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
SMILESO=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C30H20N4O9/c35-28-25-26(18-6-16-24(17-7-18)42-30(37)19-4-2-1-3-5-19)32(21-10-14-23(15-11-21)34(40)41)43-27(25)29(36)31(28)20-8-12-22(13-9-20)33(38)39/h1-17,25-27H/t25-,26+,27-/m0/s1
InChIKeyHUFMLFFVGLRPHU-VJGNERBWSA-N
XLogP4.77
TPSA162.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51578291
[4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 98174904
[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
[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
ethyl 4-[3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 23989444
[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-[(3S,3aS,6aR)-5-(3-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 100877047
[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-[(3R,3aR,6aS)-5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 1424145
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51523632
(3S,3aS,6aR)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42044640

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is HUFMLFFVGLRPHU-VJGNERBWSA-N. The full InChI is InChI=1S/C30H20N4O9/c35-28-25-26(18-6-16-24(17-7-18)42-30(37)19-4-2-1-3-5-19)32(21-10-14-23(15-11-21)34(40)41)43-27(25)29(36)31(28)20-8-12-22(13-9-20)33(38)39/h1-17,25-27H/t25-,26+,27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 580.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 98380818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).