ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate

C31H29N3O9 — CID 23912486

IUPACethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)C2C(c3ccc(OC)cc3)C(C(=O)c3ccccc3)C(c3ccc(OC)c([N+](=O)[O-])c3)N2C1=O
InChIInChI=1S/C31H29N3O9/c1-4-43-24(35)17-32-30(37)28-25(18-10-13-21(41-2)14-11-18)26(29(36)19-8-6-5-7-9-19)27(33(28)31(32)38)20-12-15-23(42-3)22(16-20)34(39)40/h5-16,25-28H,4,17H2,1-3H3
InChIKeyGRDAPEKLCPLNIB-UHFFFAOYSA-N
MW587.59 g/mol
LogP4.15
Rot. Bonds10

About ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate

ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate (PubChem CID 23912486) has the molecular formula C31H29N3O9 and a molecular weight of 587.59 g/mol. Its IUPAC name is ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate
PubChem CID23912486
Molecular FormulaC31H29N3O9
Molecular Weight587.59 g/mol
Exact Mass587.19
IUPAC Nameethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)C2C(c3ccc(OC)cc3)C(C(=O)c3ccccc3)C(c3ccc(OC)c([N+](=O)[O-])c3)N2C1=O
InChIInChI=1S/C31H29N3O9/c1-4-43-24(35)17-32-30(37)28-25(18-10-13-21(41-2)14-11-18)26(29(36)19-8-6-5-7-9-19)27(33(28)31(32)38)20-12-15-23(42-3)22(16-20)34(39)40/h5-16,25-28H,4,17H2,1-3H3
InChIKeyGRDAPEKLCPLNIB-UHFFFAOYSA-N
XLogP4.15
TPSA145.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 23848036
methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate
CID 23798574
ethyl 2-[(3R)-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 1341771
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23932091
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367417
benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate
CID 166445617
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
ethyl (2Z,5R)-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99658186
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate (CID 23912486) is ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate is CCOC(=O)CN1C(=O)C2C(c3ccc(OC)cc3)C(C(=O)c3ccccc3)C(c3ccc(OC)c([N+](=O)[O-])c3)N2C1=O.
What is the InChIKey of ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate?
The InChIKey is GRDAPEKLCPLNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O9/c1-4-43-24(35)17-32-30(37)28-25(18-10-13-21(41-2)14-11-18)26(29(36)19-8-6-5-7-9-19)27(33(28)31(32)38)20-12-15-23(42-3)22(16-20)34(39)40/h5-16,25-28H,4,17H2,1-3H3.
What are the key properties of ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate?
ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate has a molecular weight of 587.59 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate is sourced from PubChem (CID 23912486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).