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

C25H28N2O5 — CID 3217522

IUPACethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C25H28N2O5/c1-3-5-15-25(24(31)32-4-2)20-19(21(26-25)16-11-13-18(28)14-12-16)22(29)27(23(20)30)17-9-7-6-8-10-17/h6-14,19-21,26,28H,3-5,15H2,1-2H3
InChIKeyBZTWKTRXVDPWHM-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.33
Rot. Bonds7

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

ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217522) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217522
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nameethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C25H28N2O5/c1-3-5-15-25(24(31)32-4-2)20-19(21(26-25)16-11-13-18(28)14-12-16)22(29)27(23(20)30)17-9-7-6-8-10-17/h6-14,19-21,26,28H,3-5,15H2,1-2H3
InChIKeyBZTWKTRXVDPWHM-UHFFFAOYSA-N
XLogP3.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217522) is ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is BZTWKTRXVDPWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-5-15-25(24(31)32-4-2)20-19(21(26-25)16-11-13-18(28)14-12-16)22(29)27(23(20)30)17-9-7-6-8-10-17/h6-14,19-21,26,28H,3-5,15H2,1-2H3.
What are the key properties of ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).