ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate

C16H17NO3 — CID 4680387

IUPACethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)=O)c(-c2ccccc2)c1C
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)14-10-17(12(3)18)15(11(14)2)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
InChIKeyKPRRYGZLBVFJJY-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.30
Rot. Bonds3

About ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4680387) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4680387
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)=O)c(-c2ccccc2)c1C
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)14-10-17(12(3)18)15(11(14)2)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
InChIKeyKPRRYGZLBVFJJY-UHFFFAOYSA-N
XLogP3.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-acetyl-4-acetyloxy-5-phenylpyrrole-3-carboxylate
CID 11001565
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate
CID 89330391
ethyl 2-phenylindolizine-8-carboxylate
CID 15562881
ethyl 2-acetyl-3-methyl-5-phenylbenzoate
CID 122378323

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate (CID 4680387) is ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cn(C(C)=O)c(-c2ccccc2)c1C.
What is the InChIKey of ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is KPRRYGZLBVFJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-20-16(19)14-10-17(12(3)18)15(11(14)2)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4680387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).