1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate

C20H25NO4 — CID 135007945

IUPAC1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C)n(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C20H25NO4/c1-7-24-18(22)17-14(3)21(19(23)25-20(4,5)6)13(2)16(17)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3
InChIKeyVEMDUFVWIUYAKK-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.73
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate (PubChem CID 135007945) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
PubChem CID135007945
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C)n(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C20H25NO4/c1-7-24-18(22)17-14(3)21(19(23)25-20(4,5)6)13(2)16(17)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3
InChIKeyVEMDUFVWIUYAKK-UHFFFAOYSA-N
XLogP4.73
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-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

diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 5-methyl-6,8-diphenylindolizine-7-carboxylate
CID 71764017
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate (CID 135007945) is 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate is CCOC(=O)c1c(-c2ccccc2)c(C)n(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate?
The InChIKey is VEMDUFVWIUYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-7-24-18(22)17-14(3)21(19(23)25-20(4,5)6)13(2)16(17)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate is sourced from PubChem (CID 135007945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).