[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate

C22H25NO4 — CID 89490680

IUPAC[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1-c1ccc2c(c1CO)C(C)=CC(C)(C)N2
InChIInChI=1S/C22H25NO4/c1-13-11-22(3,4)23-19-9-8-16(18(12-24)21(13)19)17-7-6-15(27-14(2)25)10-20(17)26-5/h6-11,23-24H,12H2,1-5H3
InChIKeyJLBOVXVJXKUGBH-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.39
Rot. Bonds4

About [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate

[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate (PubChem CID 89490680) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
PubChem CID89490680
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1-c1ccc2c(c1CO)C(C)=CC(C)(C)N2
InChIInChI=1S/C22H25NO4/c1-13-11-22(3,4)23-19-9-8-16(18(12-24)21(13)19)17-7-6-15(27-14(2)25)10-20(17)26-5/h6-11,23-24H,12H2,1-5H3
InChIKeyJLBOVXVJXKUGBH-UHFFFAOYSA-N
XLogP4.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate?
The IUPAC name of [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate (CID 89490680) is [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate.
What is the SMILES notation for [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate?
The canonical SMILES for [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate is COc1cc(OC(C)=O)ccc1-c1ccc2c(c1CO)C(C)=CC(C)(C)N2.
What is the InChIKey of [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate?
The InChIKey is JLBOVXVJXKUGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-13-11-22(3,4)23-19-9-8-16(18(12-24)21(13)19)17-7-6-15(27-14(2)25)10-20(17)26-5/h6-11,23-24H,12H2,1-5H3.
What are the key properties of [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate?
[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate has a molecular weight of 367.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate is sourced from PubChem (CID 89490680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).