ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate

C20H18N2O5 — CID 59324816

IUPACethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cc(OC)ccc2[N+](=O)[O-])c1-c1ccccc1
InChIInChI=1S/C20H18N2O5/c1-3-27-20(23)16-11-12-21(19(16)14-7-5-4-6-8-14)18-13-15(26-2)9-10-17(18)22(24)25/h4-13H,3H2,1-2H3
InChIKeyRFNRXOXDUYIAJD-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.24
Rot. Bonds6

About ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate

ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate (PubChem CID 59324816) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate
PubChem CID59324816
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cc(OC)ccc2[N+](=O)[O-])c1-c1ccccc1
InChIInChI=1S/C20H18N2O5/c1-3-27-20(23)16-11-12-21(19(16)14-7-5-4-6-8-14)18-13-15(26-2)9-10-17(18)22(24)25/h4-13H,3H2,1-2H3
InChIKeyRFNRXOXDUYIAJD-UHFFFAOYSA-N
XLogP4.24
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.24
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'}

Analyze ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
ethyl 6-methoxy-8-nitroquinoline-4-carboxylate
CID 623967
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate
CID 10950694
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
CID 125486354

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate (CID 59324816) is ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate is CCOC(=O)c1ccn(-c2cc(OC)ccc2[N+](=O)[O-])c1-c1ccccc1.
What is the InChIKey of ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate?
The InChIKey is RFNRXOXDUYIAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-27-20(23)16-11-12-21(19(16)14-7-5-4-6-8-14)18-13-15(26-2)9-10-17(18)22(24)25/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate?
ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 59324816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).