methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate

C17H21NO6 — CID 57309812

IUPACmethyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2c(O)ccc2O)ccc1OC
InChIInChI=1S/C17H21NO6/c1-4-24-14-9-11(5-6-13(14)22-2)12(10-17(21)23-3)18-15(19)7-8-16(18)20/h5-9,12,19-20H,4,10H2,1-3H3
InChIKeyRSUIGKMOXZKSKN-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.46
Rot. Bonds7

About methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate

methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate (PubChem CID 57309812) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
PubChem CID57309812
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namemethyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2c(O)ccc2O)ccc1OC
InChIInChI=1S/C17H21NO6/c1-4-24-14-9-11(5-6-13(14)22-2)12(10-17(21)23-3)18-15(19)7-8-16(18)20/h5-9,12,19-20H,4,10H2,1-3H3
InChIKeyRSUIGKMOXZKSKN-UHFFFAOYSA-N
XLogP2.46
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate (CID 57309812) is methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate is CCOc1cc(C(CC(=O)OC)n2c(O)ccc2O)ccc1OC.
What is the InChIKey of methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The InChIKey is RSUIGKMOXZKSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-24-14-9-11(5-6-13(14)22-2)12(10-17(21)23-3)18-15(19)7-8-16(18)20/h5-9,12,19-20H,4,10H2,1-3H3.
What are the key properties of methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate?
methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate has a molecular weight of 335.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 57309812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).