1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole

C21H22N2O6 — CID 73058001

IUPAC1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole
SMILESCOc1ccc(-n2c(C)ccc2-c2ccc(OC)c(OC)c2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O6/c1-13-6-9-16(15-8-11-19(27-3)21(29-5)20(15)28-4)22(13)14-7-10-18(26-2)17(12-14)23(24)25/h6-12H,1-5H3
InChIKeyQJSRWDXZILLHSV-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.40
Rot. Bonds7

About 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole

1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole (PubChem CID 73058001) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole
PubChem CID73058001
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole
SMILESCOc1ccc(-n2c(C)ccc2-c2ccc(OC)c(OC)c2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O6/c1-13-6-9-16(15-8-11-19(27-3)21(29-5)20(15)28-4)22(13)14-7-10-18(26-2)17(12-14)23(24)25/h6-12H,1-5H3
InChIKeyQJSRWDXZILLHSV-UHFFFAOYSA-N
XLogP4.40
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', '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

1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid
CID 82361102
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
CID 5013770
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
CID 168687844
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole
CID 59430032
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-methoxy-N-methyl-3-nitroaniline
CID 4183507

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole (CID 73058001) is 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole is COc1ccc(-n2c(C)ccc2-c2ccc(OC)c(OC)c2OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole?
The InChIKey is QJSRWDXZILLHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13-6-9-16(15-8-11-19(27-3)21(29-5)20(15)28-4)22(13)14-7-10-18(26-2)17(12-14)23(24)25/h6-12H,1-5H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole?
1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole has a molecular weight of 398.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole is sourced from PubChem (CID 73058001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).