[3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate

C21H21NO3 — CID 139705281

IUPAC[3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate
SMILESCOCc1c(C)nc2c(C)c(C)ccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-13-10-11-17-19(14(13)2)22-15(3)18(12-24-4)20(17)25-21(23)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3
InChIKeyANIBZHOHUNMKIS-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.53
Rot. Bonds4

About [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate

[3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate (PubChem CID 139705281) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate.

Molecular Properties

Compound Name[3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate
PubChem CID139705281
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate
SMILESCOCc1c(C)nc2c(C)c(C)ccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-13-10-11-17-19(14(13)2)22-15(3)18(12-24-4)20(17)25-21(23)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3
InChIKeyANIBZHOHUNMKIS-UHFFFAOYSA-N
XLogP4.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567
azane;(2,3,4-trimethylphenyl)methyl benzoate
CID 67826555
(2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate
CID 3475859
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate
CID 58805684
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849
(6-hydroxy-1-methylnaphthalen-2-yl) benzoate
CID 174705353
(4,6-dimethylpyrimidin-2-yl) benzoate
CID 835169
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
3,4,9-trimethylacridine
CID 58813802
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid
CID 159274325

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate?
The IUPAC name of [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate (CID 139705281) is [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate.
What is the SMILES notation for [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate?
The canonical SMILES for [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate is COCc1c(C)nc2c(C)c(C)ccc2c1OC(=O)c1ccccc1.
What is the InChIKey of [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate?
The InChIKey is ANIBZHOHUNMKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13-10-11-17-19(14(13)2)22-15(3)18(12-24-4)20(17)25-21(23)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3.
What are the key properties of [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate?
[3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate has a molecular weight of 335.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate is sourced from PubChem (CID 139705281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).