ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate

C22H19BrN2O3 — CID 69020505

IUPACethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(Br)n1C
InChIInChI=1S/C22H19BrN2O3/c1-3-27-22(26)20-19(18(13-24)21(23)25(20)2)16-9-11-17(12-10-16)28-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3
InChIKeyMTQVFJACIVUSLD-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.08
Rot. Bonds6

About ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate

ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate (PubChem CID 69020505) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
PubChem CID69020505
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Nameethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(Br)n1C
InChIInChI=1S/C22H19BrN2O3/c1-3-27-22(26)20-19(18(13-24)21(23)25(20)2)16-9-11-17(12-10-16)28-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3
InChIKeyMTQVFJACIVUSLD-UHFFFAOYSA-N
XLogP5.08
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate (CID 69020505) is ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(Br)n1C.
What is the InChIKey of ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is MTQVFJACIVUSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-3-27-22(26)20-19(18(13-24)21(23)25(20)2)16-9-11-17(12-10-16)28-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3.
What are the key properties of ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 69020505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).