[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate

C25H27NO5 — CID 90799911

IUPAC[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
SMILESCCOC[C@@H](Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C25H27NO5/c1-5-29-16-25(31-21-13-14-24(17(2)15-21)30-18(3)27)23-8-6-7-22(26-23)19-9-11-20(28-4)12-10-19/h6-15,25H,5,16H2,1-4H3/t25-/m1/s1
InChIKeyIJOYJRSGDDBILF-RUZDIDTESA-N
MW421.49 g/mol
LogP5.15
Rot. Bonds9

About [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate

[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate (PubChem CID 90799911) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
PubChem CID90799911
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
SMILESCCOC[C@@H](Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C25H27NO5/c1-5-29-16-25(31-21-13-14-24(17(2)15-21)30-18(3)27)23-8-6-7-22(26-23)19-9-11-20(28-4)12-10-19/h6-15,25H,5,16H2,1-4H3/t25-/m1/s1
InChIKeyIJOYJRSGDDBILF-RUZDIDTESA-N
XLogP5.15
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate?
The IUPAC name of [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate (CID 90799911) is [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate?
The canonical SMILES for [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate is CCOC[C@@H](Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(OC)cc2)n1.
What is the InChIKey of [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate?
The InChIKey is IJOYJRSGDDBILF-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-29-16-25(31-21-13-14-24(17(2)15-21)30-18(3)27)23-8-6-7-22(26-23)19-9-11-20(28-4)12-10-19/h6-15,25H,5,16H2,1-4H3/t25-/m1/s1.
What are the key properties of [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate?
[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate has a molecular weight of 421.49 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate is sourced from PubChem (CID 90799911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).