methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate

C22H27NO5 — CID 58982195

IUPACmethyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)c1ccc(-c2ccc(OC)c(OC)c2)nc1
InChIInChI=1S/C22H27NO5/c1-26-20-13-11-16(14-21(20)27-2)18-12-10-17(15-23-18)19(24)8-6-4-5-7-9-22(25)28-3/h10-15H,4-9H2,1-3H3
InChIKeyDMJXUQBMRQPSMG-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.46
Rot. Bonds11

About methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate

methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate (PubChem CID 58982195) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate
PubChem CID58982195
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)c1ccc(-c2ccc(OC)c(OC)c2)nc1
InChIInChI=1S/C22H27NO5/c1-26-20-13-11-16(14-21(20)27-2)18-12-10-17(15-23-18)19(24)8-6-4-5-7-9-22(25)28-3/h10-15H,4-9H2,1-3H3
InChIKeyDMJXUQBMRQPSMG-UHFFFAOYSA-N
XLogP4.46
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate?
The IUPAC name of methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate (CID 58982195) is methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)c1ccc(-c2ccc(OC)c(OC)c2)nc1.
What is the InChIKey of methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate?
The InChIKey is DMJXUQBMRQPSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-20-13-11-16(14-21(20)27-2)18-12-10-17(15-23-18)19(24)8-6-4-5-7-9-22(25)28-3/h10-15H,4-9H2,1-3H3.
What are the key properties of methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate?
methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate has a molecular weight of 385.46 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]-8-oxooctanoate is sourced from PubChem (CID 58982195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).