(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

C24H18ClFN2O4 — CID 98347445

IUPAC(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
SMILESCOc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3ON2c2ccccc2)c1
InChIInChI=1S/C24H18ClFN2O4/c1-31-17-9-5-6-14(12-17)21-20-22(32-28(21)15-7-3-2-4-8-15)24(30)27(23(20)29)16-10-11-18(25)19(26)13-16/h2-13,20-22H,1H3/t20-,21+,22-/m1/s1
InChIKeyPCGMEDOSPGFPJK-BHIFYINESA-N
MW452.87 g/mol
LogP4.54
Rot. Bonds4

About (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

(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 (PubChem CID 98347445) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98347445
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name(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
SMILESCOc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3ON2c2ccccc2)c1
InChIInChI=1S/C24H18ClFN2O4/c1-31-17-9-5-6-14(12-17)21-20-22(32-28(21)15-7-3-2-4-8-15)24(30)27(23(20)29)16-10-11-18(25)19(26)13-16/h2-13,20-22H,1H3/t20-,21+,22-/m1/s1
InChIKeyPCGMEDOSPGFPJK-BHIFYINESA-N
XLogP4.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.54
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

(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27817606
(3R,3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98154398
(3S,3aS,6aR)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347010
(3R,3aR,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494367
(3S,3aS,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494368
(3S,3aR,6aR)-3-(3-methoxyphenyl)-5-naphthalen-2-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351885
(3R,3aR,6aR)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349892
(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
(3R,3aS,6aS)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580761
(3R,3aR,6aS)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11897229
(3S,3aR,6aR)-3-(3-methoxyphenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27858777
(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 97267159

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3ON2c2ccccc2)c1.
What is the InChIKey of (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?
The InChIKey is PCGMEDOSPGFPJK-BHIFYINESA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-17-9-5-6-14(12-17)21-20-22(32-28(21)15-7-3-2-4-8-15)24(30)27(23(20)29)16-10-11-18(25)19(26)13-16/h2-13,20-22H,1H3/t20-,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.87 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98347445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).