ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate

C16H17NO4 — CID 14569474

IUPACethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1OC(C)=O
InChIInChI=1S/C16H17NO4/c1-4-20-16(19)13-10(2)17-14(15(13)21-11(3)18)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3
InChIKeyLPFISUUDKHBQFA-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate

ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 14569474) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
PubChem CID14569474
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1OC(C)=O
InChIInChI=1S/C16H17NO4/c1-4-20-16(19)13-10(2)17-14(15(13)21-11(3)18)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3
InChIKeyLPFISUUDKHBQFA-UHFFFAOYSA-N
XLogP3.09
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
CID 102491425
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
diethyl 4-acetyloxyquinoline-2,3-dicarboxylate
CID 132505447
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
CID 135019342
ethyl 2,5-dimethyl-4-(2-phenyl-1H-indol-3-yl)furan-3-carboxylate
CID 10406161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate (CID 14569474) is ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1OC(C)=O.
What is the InChIKey of ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is LPFISUUDKHBQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-20-16(19)13-10(2)17-14(15(13)21-11(3)18)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3.
What are the key properties of ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14569474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).