1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone

C18H19NO3 — CID 123689350

IUPAC1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone
SMILESCC(=O)c1cc(-c2ncccc2CO)ccc1OCC1CC1
InChIInChI=1S/C18H19NO3/c1-12(21)16-9-14(18-15(10-20)3-2-8-19-18)6-7-17(16)22-11-13-4-5-13/h2-3,6-9,13,20H,4-5,10-11H2,1H3
InChIKeyQMSTXQXHOLXWAW-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.23
Rot. Bonds6

About 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone

1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone (PubChem CID 123689350) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone
PubChem CID123689350
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone
SMILESCC(=O)c1cc(-c2ncccc2CO)ccc1OCC1CC1
InChIInChI=1S/C18H19NO3/c1-12(21)16-9-14(18-15(10-20)3-2-8-19-18)6-7-17(16)22-11-13-4-5-13/h2-3,6-9,13,20H,4-5,10-11H2,1H3
InChIKeyQMSTXQXHOLXWAW-UHFFFAOYSA-N
XLogP3.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone?
The IUPAC name of 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone (CID 123689350) is 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone is CC(=O)c1cc(-c2ncccc2CO)ccc1OCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone?
The InChIKey is QMSTXQXHOLXWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12(21)16-9-14(18-15(10-20)3-2-8-19-18)6-7-17(16)22-11-13-4-5-13/h2-3,6-9,13,20H,4-5,10-11H2,1H3.
What are the key properties of 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone?
1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone has a molecular weight of 297.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone is sourced from PubChem (CID 123689350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).