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

C22H20N2O5 — CID 57396151

IUPACethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C
InChIInChI=1S/C22H20N2O5/c1-4-29-22(26)20-15(3)23(21(25)17-8-6-5-7-9-17)14(2)19(20)16-10-12-18(13-11-16)24(27)28/h5-13H,4H2,1-3H3
InChIKeyMVNIYTMIQYQCPO-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.55
Rot. Bonds5

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

ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (PubChem CID 57396151) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
PubChem CID57396151
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Nameethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C
InChIInChI=1S/C22H20N2O5/c1-4-29-22(26)20-15(3)23(21(25)17-8-6-5-7-9-17)14(2)19(20)16-10-12-18(13-11-16)24(27)28/h5-13H,4H2,1-3H3
InChIKeyMVNIYTMIQYQCPO-UHFFFAOYSA-N
XLogP4.55
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (CID 57396151) is ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C.
What is the InChIKey of ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The InChIKey is MVNIYTMIQYQCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-4-29-22(26)20-15(3)23(21(25)17-8-6-5-7-9-17)14(2)19(20)16-10-12-18(13-11-16)24(27)28/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 57396151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).