2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H23NO6 — CID 55755829

IUPAC2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOc1ccccc1OC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C19H23NO6/c1-5-24-14-8-6-7-9-15(14)26-19(22)17-12(2)16(13(3)20-17)18(21)25-11-10-23-4/h6-9,20H,5,10-11H2,1-4H3
InChIKeyUTVUGTXPAMYBRS-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.05
Rot. Bonds8

About 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55755829) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55755829
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOc1ccccc1OC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C19H23NO6/c1-5-24-14-8-6-7-9-15(14)26-19(22)17-12(2)16(13(3)20-17)18(21)25-11-10-23-4/h6-9,20H,5,10-11H2,1-4H3
InChIKeyUTVUGTXPAMYBRS-UHFFFAOYSA-N
XLogP3.05
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-O-(4-chloro-2-methylphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755697
2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55905372
ethyl 5-[2-(2-methoxyphenoxy)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9167483
ethyl 5-[1-(2-methoxyphenyl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46432319
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
ethyl 2,4-dimethyl-5-[(2-propoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26898092
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55752792
2-methoxyethyl 2,4-dimethyl-5-[methyl-[(4-phenylphenyl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718616
ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16558659

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 55755829) is 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOc1ccccc1OC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C.
What is the InChIKey of 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UTVUGTXPAMYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-5-24-14-8-6-7-9-15(14)26-19(22)17-12(2)16(13(3)20-17)18(21)25-11-10-23-4/h6-9,20H,5,10-11H2,1-4H3.
What are the key properties of 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55755829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).