dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate

C17H19NO4 — CID 3443305

IUPACdimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C17H19NO4/c1-11-5-7-13(8-6-11)10-18-12(2)14(16(19)21-3)9-15(18)17(20)22-4/h5-9H,10H2,1-4H3
InChIKeyMXZFKKRJQUYGIW-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.73
Rot. Bonds4

About dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate

dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate (PubChem CID 3443305) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
PubChem CID3443305
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namedimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C17H19NO4/c1-11-5-7-13(8-6-11)10-18-12(2)14(16(19)21-3)9-15(18)17(20)22-4/h5-9H,10H2,1-4H3
InChIKeyMXZFKKRJQUYGIW-UHFFFAOYSA-N
XLogP2.73
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
1H-Pyrrole-2,4-dicarboxylic acid, 1,3,5-trimethyl-, diethyl ester
CID 226756
Ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4165375
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O4-ethyl ester O2-[(2-fluorophenyl)methyl] ester
CID 2483195
dimethyl 1-(4-fluorobenzyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3727856
4-Ethyl 2-[(4-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 24242464
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10735809
1H-Pyrrole-2-carboxylic acid, 1-ethyl-3,5-dimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]-, ethyl ester
CID 20879070
1H-Pyrrole-2,4-dicarboxylicacid,3,5-dimethyl-,2-[(4-fluorophenyl)methyl]4-methylester(9ci)
CID 657789
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate (CID 3443305) is dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(Cc2ccc(C)cc2)c1C.
What is the InChIKey of dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate?
The InChIKey is MXZFKKRJQUYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-5-7-13(8-6-11)10-18-12(2)14(16(19)21-3)9-15(18)17(20)22-4/h5-9H,10H2,1-4H3.
What are the key properties of dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate?
dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 3443305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).