ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate

C18H20BrNO2 — CID 156746181

IUPACethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
SMILESC=Cc1c(Br)c(C)n(Cc2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C18H20BrNO2/c1-5-15-16(19)13(4)20(17(15)18(21)22-6-2)11-14-9-7-12(3)8-10-14/h5,7-10H,1,6,11H2,2-4H3
InChIKeyVIYYBMSYLYUQIV-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.74
Rot. Bonds5

About ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate

ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate (PubChem CID 156746181) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
PubChem CID156746181
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Nameethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
SMILESC=Cc1c(Br)c(C)n(Cc2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C18H20BrNO2/c1-5-15-16(19)13(4)20(17(15)18(21)22-6-2)11-14-9-7-12(3)8-10-14/h5,7-10H,1,6,11H2,2-4H3
InChIKeyVIYYBMSYLYUQIV-UHFFFAOYSA-N
XLogP4.74
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate (CID 156746181) is ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate is C=Cc1c(Br)c(C)n(Cc2ccc(C)cc2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is VIYYBMSYLYUQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-5-15-16(19)13(4)20(17(15)18(21)22-6-2)11-14-9-7-12(3)8-10-14/h5,7-10H,1,6,11H2,2-4H3.
What are the key properties of ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate?
ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 362.27 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-ethenyl-5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 156746181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).