2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H21NO5 — CID 2543535

IUPAC2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(OCCOC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C18H21NO5/c1-11-16(13(3)20)12(2)19-17(11)18(21)24-10-9-23-15-7-5-14(22-4)6-8-15/h5-8,19H,9-10H2,1-4H3
InChIKeyZSTOVANBKFJIHV-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.08
Rot. Bonds7

About 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2543535) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2543535
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(OCCOC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C18H21NO5/c1-11-16(13(3)20)12(2)19-17(11)18(21)24-10-9-23-15-7-5-14(22-4)6-8-15/h5-8,19H,9-10H2,1-4H3
InChIKeyZSTOVANBKFJIHV-UHFFFAOYSA-N
XLogP3.08
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
ethyl 4-(4-ethoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 750102
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
4-acetyl-N-(4-ethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866998
2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2429118
methyl 6-(3-methoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2964931
(3-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4791070
(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7626706
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 16301818
methyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3260577
2-Methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 4274895

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2543535) is 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc(OCCOC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZSTOVANBKFJIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-16(13(3)20)12(2)19-17(11)18(21)24-10-9-23-15-7-5-14(22-4)6-8-15/h5-8,19H,9-10H2,1-4H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2543535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).