(3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H18ClFN2O3 — CID 98158195

IUPAC(3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C24H18ClFN2O3/c1-14-7-9-15(10-8-14)21-20-22(31-28(21)16-5-3-2-4-6-16)24(30)27(23(20)29)17-11-12-18(25)19(26)13-17/h2-13,20-22H,1H3/t20-,21+,22-/m0/s1
InChIKeyDOMCVTQHEFCIBE-BDTNDASRSA-N
MW436.87 g/mol
LogP4.84
Rot. Bonds3

About (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98158195) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98158195
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name(3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C24H18ClFN2O3/c1-14-7-9-15(10-8-14)21-20-22(31-28(21)16-5-3-2-4-6-16)24(30)27(23(20)29)17-11-12-18(25)19(26)13-17/h2-13,20-22H,1H3/t20-,21+,22-/m0/s1
InChIKeyDOMCVTQHEFCIBE-BDTNDASRSA-N
XLogP4.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27791823
(3R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98346232
(3R,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587836
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3509247
(3R,3aR,6aS)-5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172326
(3S,3aR,6aR)-5-(3-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98348982
(3R,3aR,6aR)-5-(4-chloro-3-fluorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347445
2,5-bis(4-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882748
(3R,3aS,6aS)-5-(3,4-dichlorophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524882
2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882855
(3S,3aR,6aR)-5-(2-chlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27845177
(3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360604

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98158195) is (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1.
What is the InChIKey of (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DOMCVTQHEFCIBE-BDTNDASRSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c1-14-7-9-15(10-8-14)21-20-22(31-28(21)16-5-3-2-4-6-16)24(30)27(23(20)29)17-11-12-18(25)19(26)13-17/h2-13,20-22H,1H3/t20-,21+,22-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 436.87 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(4-chloro-3-fluorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98158195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).