ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate

C21H17FN2O3 — CID 69055679

IUPACethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)c(C#N)cn1C
InChIInChI=1S/C21H17FN2O3/c1-3-26-21(25)20-19(15(12-23)13-24(20)2)14-7-9-17(10-8-14)27-18-6-4-5-16(22)11-18/h4-11,13H,3H2,1-2H3
InChIKeyMPJZJXHWCHYJQL-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.67
Rot. Bonds5

About ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate

ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 69055679) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID69055679
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Nameethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)c(C#N)cn1C
InChIInChI=1S/C21H17FN2O3/c1-3-26-21(25)20-19(15(12-23)13-24(20)2)14-7-9-17(10-8-14)27-18-6-4-5-16(22)11-18/h4-11,13H,3H2,1-2H3
InChIKeyMPJZJXHWCHYJQL-UHFFFAOYSA-N
XLogP4.67
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate (CID 69055679) is ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)c(C#N)cn1C.
What is the InChIKey of ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is MPJZJXHWCHYJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-3-26-21(25)20-19(15(12-23)13-24(20)2)14-7-9-17(10-8-14)27-18-6-4-5-16(22)11-18/h4-11,13H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69055679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).