ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C24H19ClN2O6 — CID 6551799

IUPACethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3ccco3)C2=O)cc1
InChIInChI=1S/C24H19ClN2O6/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(28)19-20(18-4-3-13-32-18)27(33-21(19)23(26)29)17-11-7-15(25)8-12-17/h3-13,19-21H,2H2,1H3/t19-,20+,21-/m0/s1
InChIKeyHNJRRLPWIAKGJM-HBMCJLEFSA-N
MW466.88 g/mol
LogP4.16
Rot. Bonds5

About ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 6551799) has the molecular formula C24H19ClN2O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
PubChem CID6551799
Molecular FormulaC24H19ClN2O6
Molecular Weight466.88 g/mol
Exact Mass466.09
IUPAC Nameethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3ccco3)C2=O)cc1
InChIInChI=1S/C24H19ClN2O6/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(28)19-20(18-4-3-13-32-18)27(33-21(19)23(26)29)17-11-7-15(25)8-12-17/h3-13,19-21H,2H2,1H3/t19-,20+,21-/m0/s1
InChIKeyHNJRRLPWIAKGJM-HBMCJLEFSA-N
XLogP4.16
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98375267
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6983881
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7118670
ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 6551780
ethyl 4-[(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 51579692
ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 1188605
ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 97301436
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6970358
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6551798
methyl 2-[(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 42353640
(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986941
3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2865812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 6551799) is ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3ccco3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The InChIKey is HNJRRLPWIAKGJM-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H19ClN2O6/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(28)19-20(18-4-3-13-32-18)27(33-21(19)23(26)29)17-11-7-15(25)8-12-17/h3-13,19-21H,2H2,1H3/t19-,20+,21-/m0/s1.
What are the key properties of ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 466.88 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 6551799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).