methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate

C18H21NO5 — CID 165341079

IUPACmethyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC)c(-c2ccc(OC)nc2CO)c1
InChIInChI=1S/C18H21NO5/c1-22-16-7-4-12(5-9-18(21)24-3)10-14(16)13-6-8-17(23-2)19-15(13)11-20/h4,6-8,10,20H,5,9,11H2,1-3H3
InChIKeyXBCZLNOMQHPIFS-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.36
Rot. Bonds7

About methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate

methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate (PubChem CID 165341079) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate
PubChem CID165341079
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC)c(-c2ccc(OC)nc2CO)c1
InChIInChI=1S/C18H21NO5/c1-22-16-7-4-12(5-9-18(21)24-3)10-14(16)13-6-8-17(23-2)19-15(13)11-20/h4,6-8,10,20H,5,9,11H2,1-3H3
InChIKeyXBCZLNOMQHPIFS-UHFFFAOYSA-N
XLogP2.36
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
3-[4-methoxy-3-(2-methoxy-4-methylphenyl)phenyl]propanoic acid
CID 167844333
methyl 3-[3-(4-chlorophenyl)-4-hydroxyphenyl]propanoate
CID 70423773
methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate
CID 11530016
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134643845
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate?
The IUPAC name of methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate (CID 165341079) is methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate?
The canonical SMILES for methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate is COC(=O)CCc1ccc(OC)c(-c2ccc(OC)nc2CO)c1.
What is the InChIKey of methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate?
The InChIKey is XBCZLNOMQHPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-22-16-7-4-12(5-9-18(21)24-3)10-14(16)13-6-8-17(23-2)19-15(13)11-20/h4,6-8,10,20H,5,9,11H2,1-3H3.
What are the key properties of methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate?
methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate has a molecular weight of 331.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(hydroxymethyl)-6-methoxy-3-pyridinyl]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 165341079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).