methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate

C21H19NO3 — CID 14962120

IUPACmethyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C21H19NO3/c1-14-19(18(13-22-14)21(24)25-2)20(23)17-11-7-6-10-16(17)12-15-8-4-3-5-9-15/h3-11,13,22H,12H2,1-2H3
InChIKeyUTJZEIWHLFGFPH-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate

methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate (PubChem CID 14962120) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate
PubChem CID14962120
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namemethyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C21H19NO3/c1-14-19(18(13-22-14)21(24)25-2)20(23)17-11-7-6-10-16(17)12-15-8-4-3-5-9-15/h3-11,13,22H,12H2,1-2H3
InChIKeyUTJZEIWHLFGFPH-UHFFFAOYSA-N
XLogP3.93
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate (CID 14962120) is methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1.
What is the InChIKey of methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is UTJZEIWHLFGFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-19(18(13-22-14)21(24)25-2)20(23)17-11-7-6-10-16(17)12-15-8-4-3-5-9-15/h3-11,13,22H,12H2,1-2H3.
What are the key properties of methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate?
methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14962120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).