methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate

C23H22N2O6 — CID 30123040

IUPACmethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O6/c1-15-11-19(16(2)24(15)13-17-7-5-4-6-8-17)21(26)14-31-22-10-9-18(23(27)30-3)12-20(22)25(28)29/h4-12H,13-14H2,1-3H3
InChIKeyDNFOZAKYGIBQMQ-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.11
Rot. Bonds8

About methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 30123040) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
PubChem CID30123040
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namemethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O6/c1-15-11-19(16(2)24(15)13-17-7-5-4-6-8-17)21(26)14-31-22-10-9-18(23(27)30-3)12-20(22)25(28)29/h4-12H,13-14H2,1-3H3
InChIKeyDNFOZAKYGIBQMQ-UHFFFAOYSA-N
XLogP4.11
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 7503789
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795018
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 7916464
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 7788187
N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide
CID 60541928
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484062
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 7467709

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate (CID 30123040) is methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate?
The InChIKey is DNFOZAKYGIBQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-15-11-19(16(2)24(15)13-17-7-5-4-6-8-17)21(26)14-31-22-10-9-18(23(27)30-3)12-20(22)25(28)29/h4-12H,13-14H2,1-3H3.
What are the key properties of methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate?
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 422.44 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 30123040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).