dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate

C28H33NO4 — CID 102104209

IUPACdimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
SMILESCCCCCCCc1c(-c2ccccc2)c(C(=O)OC)c(C(=O)OC)n1-c1ccc(C)cc1
InChIInChI=1S/C28H33NO4/c1-5-6-7-8-12-15-23-24(21-13-10-9-11-14-21)25(27(30)32-3)26(28(31)33-4)29(23)22-18-16-20(2)17-19-22/h9-11,13-14,16-19H,5-8,12,15H2,1-4H3
InChIKeyPJFOEUWCUFSJPU-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.54
Rot. Bonds10

About dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate

dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate (PubChem CID 102104209) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
PubChem CID102104209
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Namedimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
SMILESCCCCCCCc1c(-c2ccccc2)c(C(=O)OC)c(C(=O)OC)n1-c1ccc(C)cc1
InChIInChI=1S/C28H33NO4/c1-5-6-7-8-12-15-23-24(21-13-10-9-11-14-21)25(27(30)32-3)26(28(31)33-4)29(23)22-18-16-20(2)17-19-22/h9-11,13-14,16-19H,5-8,12,15H2,1-4H3
InChIKeyPJFOEUWCUFSJPU-UHFFFAOYSA-N
XLogP6.54
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
CID 102138310
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
2-methyl-5-pentyl-4-(4-phenylphenyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 4992439
dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate
CID 122397153
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
CID 71668939
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate
CID 133188461
trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 122206064
1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole
CID 23497978

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate (CID 102104209) is dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate is CCCCCCCc1c(-c2ccccc2)c(C(=O)OC)c(C(=O)OC)n1-c1ccc(C)cc1.
What is the InChIKey of dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate?
The InChIKey is PJFOEUWCUFSJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-5-6-7-8-12-15-23-24(21-13-10-9-11-14-21)25(27(30)32-3)26(28(31)33-4)29(23)22-18-16-20(2)17-19-22/h9-11,13-14,16-19H,5-8,12,15H2,1-4H3.
What are the key properties of dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate?
dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate has a molecular weight of 447.58 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate is sourced from PubChem (CID 102104209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).