ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate

C21H20N2O4 — CID 57390869

IUPACethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C
InChIInChI=1S/C21H20N2O4/c1-4-27-21(24)20-15(3)22(17-8-6-5-7-9-17)14(2)19(20)16-10-12-18(13-11-16)23(25)26/h5-13H,4H2,1-3H3
InChIKeyFSSQIHUVFUXSIC-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.85
Rot. Bonds5

About ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate (PubChem CID 57390869) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate
PubChem CID57390869
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C
InChIInChI=1S/C21H20N2O4/c1-4-27-21(24)20-15(3)22(17-8-6-5-7-9-17)14(2)19(20)16-10-12-18(13-11-16)23(25)26/h5-13H,4H2,1-3H3
InChIKeyFSSQIHUVFUXSIC-UHFFFAOYSA-N
XLogP4.85
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate (CID 57390869) is ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate?
The InChIKey is FSSQIHUVFUXSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-4-27-21(24)20-15(3)22(17-8-6-5-7-9-17)14(2)19(20)16-10-12-18(13-11-16)23(25)26/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 57390869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).