2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H25NO5 — CID 7571128

IUPAC2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOc1ccc(OCCOC(=O)c2[nH]c(C)c([C@H](C)O)c2C)cc1
InChIInChI=1S/C19H25NO5/c1-5-23-15-6-8-16(9-7-15)24-10-11-25-19(22)18-12(2)17(14(4)21)13(3)20-18/h6-9,14,20-21H,5,10-11H2,1-4H3/t14-/m0/s1
InChIKeyBEIHUFCVJQOAIW-AWEZNQCLSA-N
MW347.41 g/mol
LogP3.32
Rot. Bonds8

About 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7571128) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7571128
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOc1ccc(OCCOC(=O)c2[nH]c(C)c([C@H](C)O)c2C)cc1
InChIInChI=1S/C19H25NO5/c1-5-23-15-6-8-16(9-7-15)24-10-11-25-19(22)18-12(2)17(14(4)21)13(3)20-18/h6-9,14,20-21H,5,10-11H2,1-4H3/t14-/m0/s1
InChIKeyBEIHUFCVJQOAIW-AWEZNQCLSA-N
XLogP3.32
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560410
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663167
(2,6-dichlorophenyl)methyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571097
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560875
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660069
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7488836
[2-(benzylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660189
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660091
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661166
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560469
(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571096
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661231

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7571128) is 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOc1ccc(OCCOC(=O)c2[nH]c(C)c([C@H](C)O)c2C)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BEIHUFCVJQOAIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25NO5/c1-5-23-15-6-8-16(9-7-15)24-10-11-25-19(22)18-12(2)17(14(4)21)13(3)20-18/h6-9,14,20-21H,5,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7571128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).