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

C24H26N2O5 — CID 3217521

IUPACmethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCCC1(C(=O)OC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C24H26N2O5/c1-3-4-14-24(23(30)31-2)19-18(20(25-24)15-10-12-17(27)13-11-15)21(28)26(22(19)29)16-8-6-5-7-9-16/h5-13,18-20,25,27H,3-4,14H2,1-2H3
InChIKeyKKYRICWKTWJNLC-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.94
Rot. Bonds6

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

methyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217521) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217521
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCCC1(C(=O)OC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C24H26N2O5/c1-3-4-14-24(23(30)31-2)19-18(20(25-24)15-10-12-17(27)13-11-15)21(28)26(22(19)29)16-8-6-5-7-9-16/h5-13,18-20,25,27H,3-4,14H2,1-2H3
InChIKeyKKYRICWKTWJNLC-UHFFFAOYSA-N
XLogP2.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Dimethylamino-phenyl)-4,6-dioxo-5-phenyl-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 653350
3-(4-Dimethylamino-phenyl)-5-(4-ethoxy-phenyl)-4,6-dioxo-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649769
5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(4-hydroxy-phenyl)-1-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 651001
5-Ethyl-3-(2-fluoro-phenyl)-1-(4-hydroxy-benzyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 652474
3-(2-Fluoro-phenyl)-1-(4-hydroxy-benzyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 656054
5-(4-Fluoro-phenyl)-3-(4-hydroxy-phenyl)-1-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217475
5-(4-Fluoro-phenyl)-1-methyl-4,6-dioxo-3-o-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217478
5-(4-Fluoro-phenyl)-1-methyl-4,6-dioxo-3-m-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217479
5-(4-Fluoro-phenyl)-3-(4-hydroxy-phenyl)-1-(2-methylsulfanyl-ethyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217493
CID 3217503
CID 3217503
3-(4-Methoxy-phenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217515
3-(2,4-Dimethoxy-phenyl)-4,6-dioxo-5-phenyl-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 3217520

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217521) is methyl 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 methyl 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 methyl 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)OC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is KKYRICWKTWJNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-4-14-24(23(30)31-2)19-18(20(25-24)15-10-12-17(27)13-11-15)21(28)26(22(19)29)16-8-6-5-7-9-16/h5-13,18-20,25,27H,3-4,14H2,1-2H3.
What are the key properties of methyl 3-butyl-1-(4-hydroxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 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 422.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 3217521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).