4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H21NO4 — CID 7278365

IUPAC4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2cccc3ccccc23)c1C
InChIInChI=1S/C21H21NO4/c1-4-25-20(23)18-13(2)19(22-14(18)3)21(24)26-12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,22H,4,12H2,1-3H3
InChIKeyZBBFEKQNYJMCLU-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.32
Rot. Bonds5

About 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7278365) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7278365
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2cccc3ccccc23)c1C
InChIInChI=1S/C21H21NO4/c1-4-25-20(23)18-13(2)19(22-14(18)3)21(24)26-12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,22H,4,12H2,1-3H3
InChIKeyZBBFEKQNYJMCLU-UHFFFAOYSA-N
XLogP4.32
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-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

2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
2-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198711
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
2-O-ethyl 4-O-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576179
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728
2-O-ethyl 4-O-(imidazo[1,2-a]pyridin-2-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7173028
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278355

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7278365) is 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCc2cccc3ccccc23)c1C.
What is the InChIKey of 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ZBBFEKQNYJMCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-25-20(23)18-13(2)19(22-14(18)3)21(24)26-12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,22H,4,12H2,1-3H3.
What are the key properties of 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7278365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).