(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19BrN2O5 — CID 6578629

IUPAC(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3ON2c2ccccc2)ccc1O
InChIInChI=1S/C24H19BrN2O5/c1-31-19-13-14(11-12-18(19)28)21-20-22(32-27(21)15-7-3-2-4-8-15)24(30)26(23(20)29)17-10-6-5-9-16(17)25/h2-13,20-22,28H,1H3/t20-,21-,22-/m0/s1
InChIKeyLMTGYTVVQHRCGZ-FKBYEOEOSA-N
MW495.33 g/mol
LogP4.21
Rot. Bonds4

About (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6578629) has the molecular formula C24H19BrN2O5 and a molecular weight of 495.33 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6578629
Molecular FormulaC24H19BrN2O5
Molecular Weight495.33 g/mol
Exact Mass494.05
IUPAC Name(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3ON2c2ccccc2)ccc1O
InChIInChI=1S/C24H19BrN2O5/c1-31-19-13-14(11-12-18(19)28)21-20-22(32-27(21)15-7-3-2-4-8-15)24(30)26(23(20)29)17-10-6-5-9-16(17)25/h2-13,20-22,28H,1H3/t20-,21-,22-/m0/s1
InChIKeyLMTGYTVVQHRCGZ-FKBYEOEOSA-N
XLogP4.21
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347866
(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580763
(3S,3aR,6aS)-5-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51577065
(3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354533
(3R,3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27764773
(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 13413300
(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575336
(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
(3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98185040
(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361476
(3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27886744
(3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98184553

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6578629) is (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3ON2c2ccccc2)ccc1O.
What is the InChIKey of (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is LMTGYTVVQHRCGZ-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H19BrN2O5/c1-31-19-13-14(11-12-18(19)28)21-20-22(32-27(21)15-7-3-2-4-8-15)24(30)26(23(20)29)17-10-6-5-9-16(17)25/h2-13,20-22,28H,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 495.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6578629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).