ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

C19H25NO2 — CID 102196273

IUPACethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCCCn1c(C)c(C(=O)OCC)c(C)c1-c1ccccc1
InChIInChI=1S/C19H25NO2/c1-5-7-13-20-15(4)17(19(21)22-6-2)14(3)18(20)16-11-9-8-10-12-16/h8-12H,5-7,13H2,1-4H3
InChIKeyZDKGGOGNNOUAFM-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.75
Rot. Bonds6

About ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (PubChem CID 102196273) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
PubChem CID102196273
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nameethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCCCn1c(C)c(C(=O)OCC)c(C)c1-c1ccccc1
InChIInChI=1S/C19H25NO2/c1-5-7-13-20-15(4)17(19(21)22-6-2)14(3)18(20)16-11-9-8-10-12-16/h8-12H,5-7,13H2,1-4H3
InChIKeyZDKGGOGNNOUAFM-UHFFFAOYSA-N
XLogP4.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878926
ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 6623015
ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
CID 20878983
ethyl 2,4-dimethyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878964
ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878930
ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate
CID 20878960
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878996
ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878936
2-(1-butyl-2-methyl-4,5-diphenylpyrrol-3-yl)acetic acid
CID 10066284
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878977
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (CID 102196273) is ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is CCCCn1c(C)c(C(=O)OCC)c(C)c1-c1ccccc1.
What is the InChIKey of ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is ZDKGGOGNNOUAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-7-13-20-15(4)17(19(21)22-6-2)14(3)18(20)16-11-9-8-10-12-16/h8-12H,5-7,13H2,1-4H3.
What are the key properties of ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 102196273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).