(3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H10Cl2N2O4 — CID 7056092

IUPAC(3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NO[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C18H10Cl2N2O4/c19-10-6-7-11(20)12(8-10)22-17(24)13-14(21-26-16(13)18(22)25)15(23)9-4-2-1-3-5-9/h1-8,13,16H/t13-,16+/m0/s1
InChIKeyFNTIWPRXWGGWGR-XJKSGUPXSA-N
MW389.19 g/mol
LogP3.12
Rot. Bonds3

About (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7056092) has the molecular formula C18H10Cl2N2O4 and a molecular weight of 389.19 g/mol. Its IUPAC name is (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7056092
Molecular FormulaC18H10Cl2N2O4
Molecular Weight389.19 g/mol
Exact Mass388.00
IUPAC Name(3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NO[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C18H10Cl2N2O4/c19-10-6-7-11(20)12(8-10)22-17(24)13-14(21-26-16(13)18(22)25)15(23)9-4-2-1-3-5-9/h1-8,13,16H/t13-,16+/m0/s1
InChIKeyFNTIWPRXWGGWGR-XJKSGUPXSA-N
XLogP3.12
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-5-(4-bromophenyl)-3-(4-chlorobenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056041
(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056278
(3aR,6aR)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056279
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 7056257
4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 7056236
(3aS,6aS)-5-(4-chlorophenyl)-3-(furan-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056126
(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062363
(3aR,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062362
(3aS,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6930805
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92542127
(3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98517083
(3aS,6aS)-3-(4-nitrobenzoyl)-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27884294

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7056092) is (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C(C1=NO[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12)c1ccccc1.
What is the InChIKey of (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FNTIWPRXWGGWGR-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H10Cl2N2O4/c19-10-6-7-11(20)12(8-10)22-17(24)13-14(21-26-16(13)18(22)25)15(23)9-4-2-1-3-5-9/h1-8,13,16H/t13-,16+/m0/s1.
What are the key properties of (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 389.19 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7056092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).