ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate

C19H25NO6 — CID 57314335

IUPACethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(OCC)c(OCC)c1)n1c(O)ccc1O
InChIInChI=1S/C19H25NO6/c1-4-24-15-8-7-13(11-16(15)25-5-2)14(12-19(23)26-6-3)20-17(21)9-10-18(20)22/h7-11,14,21-22H,4-6,12H2,1-3H3
InChIKeyOXABJIGVNGVLET-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.24
Rot. Bonds9

About ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate

ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate (PubChem CID 57314335) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate
PubChem CID57314335
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Nameethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(OCC)c(OCC)c1)n1c(O)ccc1O
InChIInChI=1S/C19H25NO6/c1-4-24-15-8-7-13(11-16(15)25-5-2)14(12-19(23)26-6-3)20-17(21)9-10-18(20)22/h7-11,14,21-22H,4-6,12H2,1-3H3
InChIKeyOXABJIGVNGVLET-UHFFFAOYSA-N
XLogP3.24
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The IUPAC name of ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate (CID 57314335) is ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate is CCOC(=O)CC(c1ccc(OCC)c(OCC)c1)n1c(O)ccc1O.
What is the InChIKey of ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The InChIKey is OXABJIGVNGVLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-24-15-8-7-13(11-16(15)25-5-2)14(12-19(23)26-6-3)20-17(21)9-10-18(20)22/h7-11,14,21-22H,4-6,12H2,1-3H3.
What are the key properties of ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate?
ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate has a molecular weight of 363.41 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-diethoxyphenyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoate is sourced from PubChem (CID 57314335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).