[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

C31H24N2O6 — CID 6586855

IUPAC[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
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C31H24N2O6/c1-37-25-15-9-8-14-24(25)32-29(34)26-27(33(39-28(26)30(32)35)22-12-6-3-7-13-22)20-16-18-23(19-17-20)38-31(36)21-10-4-2-5-11-21/h2-19,26-28H,1H3/t26-,27-,28-/m0/s1
InChIKeyYOQWWPKGYIQFCM-KCHLEUMXSA-N
MW520.54 g/mol
LogP4.97
Rot. Bonds6

About [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

[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 (PubChem CID 6586855) has the molecular formula C31H24N2O6 and a molecular weight of 520.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6586855
Molecular FormulaC31H24N2O6
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC Name[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
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C31H24N2O6/c1-37-25-15-9-8-14-24(25)32-29(34)26-27(33(39-28(26)30(32)35)22-12-6-3-7-13-22)20-16-18-23(19-17-20)38-31(36)21-10-4-2-5-11-21/h2-19,26-28H,1H3/t26-,27-,28-/m0/s1
InChIKeyYOQWWPKGYIQFCM-KCHLEUMXSA-N
XLogP4.97
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27862284
[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-[(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-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
CID 100819096
[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-(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-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
CID 92541373
[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,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
CID 98326731
(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27863055
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)C1=O.
What is the InChIKey of [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?
The InChIKey is YOQWWPKGYIQFCM-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H24N2O6/c1-37-25-15-9-8-14-24(25)32-29(34)26-27(33(39-28(26)30(32)35)22-12-6-3-7-13-22)20-16-18-23(19-17-20)38-31(36)21-10-4-2-5-11-21/h2-19,26-28H,1H3/t26-,27-,28-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 520.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6586855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).