methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate

C25H18Cl2N2O5 — CID 4528092

IUPACmethyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1
InChIInChI=1S/C25H18Cl2N2O5/c1-33-25(32)15-9-7-14(8-10-15)21-20-22(34-29(21)16-5-3-2-4-6-16)24(31)28(23(20)30)17-11-12-18(26)19(27)13-17/h2-13,20-22H,1H3
InChIKeyLAPBPRQUNKXYNB-UHFFFAOYSA-N
MW497.33 g/mol
LogP4.83
Rot. Bonds4

About methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate

methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate (PubChem CID 4528092) has the molecular formula C25H18Cl2N2O5 and a molecular weight of 497.33 g/mol. Its IUPAC name is methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
PubChem CID4528092
Molecular FormulaC25H18Cl2N2O5
Molecular Weight497.33 g/mol
Exact Mass496.06
IUPAC Namemethyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1
InChIInChI=1S/C25H18Cl2N2O5/c1-33-25(32)15-9-7-14(8-10-15)21-20-22(34-29(21)16-5-3-2-4-6-16)24(31)28(23(20)30)17-11-12-18(26)19(27)13-17/h2-13,20-22H,1H3
InChIKeyLAPBPRQUNKXYNB-UHFFFAOYSA-N
XLogP4.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate (CID 4528092) is methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate is COC(=O)c1ccc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1.
What is the InChIKey of methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate?
The InChIKey is LAPBPRQUNKXYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O5/c1-33-25(32)15-9-7-14(8-10-15)21-20-22(34-29(21)16-5-3-2-4-6-16)24(31)28(23(20)30)17-11-12-18(26)19(27)13-17/h2-13,20-22H,1H3.
What are the key properties of methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate?
methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate has a molecular weight of 497.33 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate is sourced from PubChem (CID 4528092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).