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

C27H23NO4 — CID 122397153

IUPACdimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(-c2cccc(C)c2)c1C(=O)OC
InChIInChI=1S/C27H23NO4/c1-18-11-10-16-21(17-18)28-24(20-14-8-5-9-15-20)22(19-12-6-4-7-13-19)23(26(29)31-2)25(28)27(30)32-3/h4-17H,1-3H3
InChIKeyHSVRHVSYRBSTRB-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.69
Rot. Bonds5

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

dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate (PubChem CID 122397153) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate
PubChem CID122397153
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Namedimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(-c2cccc(C)c2)c1C(=O)OC
InChIInChI=1S/C27H23NO4/c1-18-11-10-16-21(17-18)28-24(20-14-8-5-9-15-20)22(19-12-6-4-7-13-19)23(26(29)31-2)25(28)27(30)32-3/h4-17H,1-3H3
InChIKeyHSVRHVSYRBSTRB-UHFFFAOYSA-N
XLogP5.69
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
CID 102138310
dimethyl 4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
CID 102489606
dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
CID 102104209
methyl 5-methyl-1,4,6-triphenyl-2-phenyliminopyridine-3-carboxylate
CID 68662676
dimethyl 2,6-dioxo-1,3-diphenylpyrimidine-4,5-dicarboxylate
CID 134839740
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
CID 22831861
dimethyl 2-(3-methylphenyl)furan-3,4-dicarboxylate
CID 141186946
2,5-bis(4-methylphenyl)-1,3,4-triphenylpyrrole
CID 166512378
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 66490214
methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
CID 91672505

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate (CID 122397153) is dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate is COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(-c2cccc(C)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate?
The InChIKey is HSVRHVSYRBSTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-18-11-10-16-21(17-18)28-24(20-14-8-5-9-15-20)22(19-12-6-4-7-13-19)23(26(29)31-2)25(28)27(30)32-3/h4-17H,1-3H3.
What are the key properties of dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate?
dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate is sourced from PubChem (CID 122397153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).