ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate

C23H24N2O4 — CID 170695588

IUPACethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O4/c1-5-29-22(26)18-14-19(15-10-12-16(13-11-15)23(2,3)4)24-21(18)17-8-6-7-9-20(17)25(27)28/h6-14,24H,5H2,1-4H3
InChIKeyLTBNGAXFIPNVFC-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.73
Rot. Bonds5

About ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate

ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 170695588) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate
PubChem CID170695588
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O4/c1-5-29-22(26)18-14-19(15-10-12-16(13-11-15)23(2,3)4)24-21(18)17-8-6-7-9-20(17)25(27)28/h6-14,24H,5H2,1-4H3
InChIKeyLTBNGAXFIPNVFC-UHFFFAOYSA-N
XLogP5.73
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
CID 170695582
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695547
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 170695533
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone
CID 170695561
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 175986779

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate (CID 170695588) is ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)[nH]c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is LTBNGAXFIPNVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-5-29-22(26)18-14-19(15-10-12-16(13-11-15)23(2,3)4)24-21(18)17-8-6-7-9-20(17)25(27)28/h6-14,24H,5H2,1-4H3.
What are the key properties of ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 170695588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).