methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C29H27N3O8 — CID 3969616

IUPACmethyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)NC(c2ccc(OC)cc2)C2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)C21
InChIInChI=1S/C29H27N3O8/c1-38-20-12-9-18(10-13-20)25-23-24(29(30-25,28(35)40-3)16-17-7-5-4-6-8-17)27(34)31(26(23)33)21-14-11-19(32(36)37)15-22(21)39-2/h4-15,23-25,30H,16H2,1-3H3
InChIKeyUWOSZSPKPAQUJM-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.22
Rot. Bonds8

About methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3969616) has the molecular formula C29H27N3O8 and a molecular weight of 545.55 g/mol. Its IUPAC name is methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3969616
Molecular FormulaC29H27N3O8
Molecular Weight545.55 g/mol
Exact Mass545.18
IUPAC Namemethyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)NC(c2ccc(OC)cc2)C2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)C21
InChIInChI=1S/C29H27N3O8/c1-38-20-12-9-18(10-13-20)25-23-24(29(30-25,28(35)40-3)16-17-7-5-4-6-8-17)27(34)31(26(23)33)21-14-11-19(32(36)37)15-22(21)39-2/h4-15,23-25,30H,16H2,1-3H3
InChIKeyUWOSZSPKPAQUJM-UHFFFAOYSA-N
XLogP3.22
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3969616) is methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(Cc2ccccc2)NC(c2ccc(OC)cc2)C2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)C21.
What is the InChIKey of methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is UWOSZSPKPAQUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O8/c1-38-20-12-9-18(10-13-20)25-23-24(29(30-25,28(35)40-3)16-17-7-5-4-6-8-17)27(34)31(26(23)33)21-14-11-19(32(36)37)15-22(21)39-2/h4-15,23-25,30H,16H2,1-3H3.
What are the key properties of methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 545.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3969616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).