benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate

C20H19NO2 — CID 102041280

IUPACbenzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
SMILESCc1ccc(-c2cc(C)n(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C20H19NO2/c1-15-8-10-18(11-9-15)19-12-16(2)21(13-19)20(22)23-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyPESVNXSDUMVUHV-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.96
Rot. Bonds3

About benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate

benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate (PubChem CID 102041280) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
PubChem CID102041280
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Namebenzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
SMILESCc1ccc(-c2cc(C)n(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C20H19NO2/c1-15-8-10-18(11-9-15)19-12-16(2)21(13-19)20(22)23-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyPESVNXSDUMVUHV-UHFFFAOYSA-N
XLogP4.96
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
benzyl carbonochloridate;toluene
CID 86663382
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl 2-(4-methylpyrazol-1-yl)acetate
CID 121256178
benzyl 2-propylimidazole-1-carboxylate
CID 67949202
benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 74406087
benzyl 3,5-dimethylbenzoate
CID 54359872
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate?
The IUPAC name of benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate (CID 102041280) is benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate?
The canonical SMILES for benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate is Cc1ccc(-c2cc(C)n(C(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate?
The InChIKey is PESVNXSDUMVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-15-8-10-18(11-9-15)19-12-16(2)21(13-19)20(22)23-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3.
What are the key properties of benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate?
benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate is sourced from PubChem (CID 102041280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).