2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate

C19H23NO4 — CID 59544332

IUPAC2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate
SMILESCC(=O)OCCOc1nc(C)c(-c2cccc(CO)c2C)cc1C
InChIInChI=1S/C19H23NO4/c1-12-10-18(17-7-5-6-16(11-21)13(17)2)14(3)20-19(12)24-9-8-23-15(4)22/h5-7,10,21H,8-9,11H2,1-4H3
InChIKeyMFISXJNFDBGDOW-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.11
Rot. Bonds6

About 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate

2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate (PubChem CID 59544332) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate.

Molecular Properties

Compound Name2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate
PubChem CID59544332
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate
SMILESCC(=O)OCCOc1nc(C)c(-c2cccc(CO)c2C)cc1C
InChIInChI=1S/C19H23NO4/c1-12-10-18(17-7-5-6-16(11-21)13(17)2)14(3)20-19(12)24-9-8-23-15(4)22/h5-7,10,21H,8-9,11H2,1-4H3
InChIKeyMFISXJNFDBGDOW-UHFFFAOYSA-N
XLogP3.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate?
The IUPAC name of 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate (CID 59544332) is 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate.
What is the SMILES notation for 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate?
The canonical SMILES for 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate is CC(=O)OCCOc1nc(C)c(-c2cccc(CO)c2C)cc1C.
What is the InChIKey of 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate?
The InChIKey is MFISXJNFDBGDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-10-18(17-7-5-6-16(11-21)13(17)2)14(3)20-19(12)24-9-8-23-15(4)22/h5-7,10,21H,8-9,11H2,1-4H3.
What are the key properties of 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate?
2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate has a molecular weight of 329.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(hydroxymethyl)-2-methylphenyl]-3,6-dimethyl-2-pyridinyl]oxy]ethyl acetate is sourced from PubChem (CID 59544332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).