[6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate

C24H33NO4 — CID 14576271

IUPAC[6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate
SMILESCOc1c(C)c(C)c(OC)c(C(CCCCCOC(C)=O)c2cccnc2)c1C
InChIInChI=1S/C24H33NO4/c1-16-17(2)24(28-6)22(18(3)23(16)27-5)21(20-11-10-13-25-15-20)12-8-7-9-14-29-19(4)26/h10-11,13,15,21H,7-9,12,14H2,1-6H3
InChIKeyQVCLEDYSYWSPHL-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.28
Rot. Bonds10

About [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate

[6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate (PubChem CID 14576271) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate.

Molecular Properties

Compound Name[6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate
PubChem CID14576271
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name[6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate
SMILESCOc1c(C)c(C)c(OC)c(C(CCCCCOC(C)=O)c2cccnc2)c1C
InChIInChI=1S/C24H33NO4/c1-16-17(2)24(28-6)22(18(3)23(16)27-5)21(20-11-10-13-25-15-20)12-8-7-9-14-29-19(4)26/h10-11,13,15,21H,7-9,12,14H2,1-6H3
InChIKeyQVCLEDYSYWSPHL-UHFFFAOYSA-N
XLogP5.28
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-phenyl-11-pyridin-3-ylundecan-2-one
CID 22444310
1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
CID 19088027
(3R)-3-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-phenylpropanoic acid
CID 11359377
nonadecyl acetate;pyridine
CID 70392562
methyl 9-amino-9-oxo-8-pyridin-3-ylnonanoate
CID 10333786
(4S)-4-amino-4-pyridin-3-ylbutan-2-one
CID 59038480
pyridine;2-pyridin-3-ylethyl acetate
CID 23213945
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 96558332
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
methyl (5S)-5-amino-5-pyridin-3-ylpentanoate
CID 52951908
3-tridecan-7-ylpyridine
CID 129119745

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate?
The IUPAC name of [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate (CID 14576271) is [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate.
What is the SMILES notation for [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate?
The canonical SMILES for [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate is COc1c(C)c(C)c(OC)c(C(CCCCCOC(C)=O)c2cccnc2)c1C.
What is the InChIKey of [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate?
The InChIKey is QVCLEDYSYWSPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-16-17(2)24(28-6)22(18(3)23(16)27-5)21(20-11-10-13-25-15-20)12-8-7-9-14-29-19(4)26/h10-11,13,15,21H,7-9,12,14H2,1-6H3.
What are the key properties of [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate?
[6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate has a molecular weight of 399.53 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dimethoxy-3,4,6-trimethylphenyl)-6-pyridin-3-ylhexyl] acetate is sourced from PubChem (CID 14576271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).