ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C24H25FN2O4 — CID 3217519

IUPACethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC1(C(=O)OCC)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C24H25FN2O4/c1-3-14-24(23(30)31-4-2)19-18(20(26-24)16-12-8-9-13-17(16)25)21(28)27(22(19)29)15-10-6-5-7-11-15/h5-13,18-20,26H,3-4,14H2,1-2H3
InChIKeyBMJHXWPMQWXXQF-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.38
Rot. Bonds6

About ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217519) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217519
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Nameethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC1(C(=O)OCC)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C24H25FN2O4/c1-3-14-24(23(30)31-4-2)19-18(20(26-24)16-12-8-9-13-17(16)25)21(28)27(22(19)29)15-10-6-5-7-11-15/h5-13,18-20,26H,3-4,14H2,1-2H3
InChIKeyBMJHXWPMQWXXQF-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217519) is ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCC1(C(=O)OCC)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is BMJHXWPMQWXXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-3-14-24(23(30)31-4-2)19-18(20(26-24)16-12-8-9-13-17(16)25)21(28)27(22(19)29)15-10-6-5-7-11-15/h5-13,18-20,26H,3-4,14H2,1-2H3.
What are the key properties of ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluorophenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).