ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate

C21H21NO2 — CID 102491425

IUPACethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C)c2)[nH]c(C)c1-c1ccccc1
InChIInChI=1S/C21H21NO2/c1-4-24-21(23)19-18(16-10-6-5-7-11-16)15(3)22-20(19)17-12-8-9-14(2)13-17/h5-13,22H,4H2,1-3H3
InChIKeyAQEGYIPEVBZOMR-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.14
Rot. Bonds4

About ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate

ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 102491425) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
PubChem CID102491425
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Nameethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C)c2)[nH]c(C)c1-c1ccccc1
InChIInChI=1S/C21H21NO2/c1-4-24-21(23)19-18(16-10-6-5-7-11-16)15(3)22-20(19)17-12-8-9-14(2)13-17/h5-13,22H,4H2,1-3H3
InChIKeyAQEGYIPEVBZOMR-UHFFFAOYSA-N
XLogP5.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 2-(3-methylphenyl)-4,6-diphenylpyridine-3-carboxylate
CID 167433740
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
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 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 14569474
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
diethyl 5-formyl-4-(3-methylphenyl)furan-2,3-dicarboxylate
CID 101470286
3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate
CID 102497550
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate
CID 3713155
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate (CID 102491425) is ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(-c2cccc(C)c2)[nH]c(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is AQEGYIPEVBZOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-4-24-21(23)19-18(16-10-6-5-7-11-16)15(3)22-20(19)17-12-8-9-14(2)13-17/h5-13,22H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate?
ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 102491425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).