ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate

C57H75N3O12 — CID 160733152

IUPACethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC.CCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC.CCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC
InChIInChI=1S/3C19H25NO4/c3*1-3-22-18(19(21)23-4-2)15-16-7-9-17(10-8-16)24-14-13-20-11-5-6-12-20/h3*5-12,18H,3-4,13-15H2,1-2H3
InChIKeyRUPJUFVOHVRZFM-UHFFFAOYSA-N
MW994.24 g/mol
LogP9.23
Rot. Bonds30

About ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate

ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate (PubChem CID 160733152) has the molecular formula C57H75N3O12 and a molecular weight of 994.24 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
PubChem CID160733152
Molecular FormulaC57H75N3O12
Molecular Weight994.24 g/mol
Exact Mass993.54
IUPAC Nameethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC.CCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC.CCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC
InChIInChI=1S/3C19H25NO4/c3*1-3-22-18(19(21)23-4-2)15-16-7-9-17(10-8-16)24-14-13-20-11-5-6-12-20/h3*5-12,18H,3-4,13-15H2,1-2H3
InChIKeyRUPJUFVOHVRZFM-UHFFFAOYSA-N
XLogP9.23
TPSA149.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.24
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
ethyl 2-ethoxy-3-[4-[2-(3-oxo-2,4-dihydroquinolin-1-yl)ethoxy]phenyl]propanoate
CID 10223338
ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10228297
ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
CID 11729721
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168698
ethyl 2-ethoxy-3-[4-[2-[4-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687402
ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10183497
ethyl (2R)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10115939
methyl 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate (CID 160733152) is ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC.CCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC.CCOC(=O)C(Cc1ccc(OCCn2cccc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate?
The InChIKey is RUPJUFVOHVRZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H25NO4/c3*1-3-22-18(19(21)23-4-2)15-16-7-9-17(10-8-16)24-14-13-20-11-5-6-12-20/h3*5-12,18H,3-4,13-15H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate?
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate has a molecular weight of 994.24 g/mol, XLogP of 9.23, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate is sourced from PubChem (CID 160733152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).