8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate

C22H27NO5 — CID 11531112

IUPAC8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
SMILESCOC(=O)c1cccc(OCCCCCCCCOC(=O)c2cccnc2)c1
InChIInChI=1S/C22H27NO5/c1-26-21(24)18-10-8-12-20(16-18)27-14-6-4-2-3-5-7-15-28-22(25)19-11-9-13-23-17-19/h8-13,16-17H,2-7,14-15H2,1H3
InChIKeyKOFJKYAICBRGFT-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.44
Rot. Bonds12

About 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate

8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate (PubChem CID 11531112) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate.

Molecular Properties

Compound Name8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
PubChem CID11531112
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
SMILESCOC(=O)c1cccc(OCCCCCCCCOC(=O)c2cccnc2)c1
InChIInChI=1S/C22H27NO5/c1-26-21(24)18-10-8-12-20(16-18)27-14-6-4-2-3-5-7-15-28-22(25)19-11-9-13-23-17-19/h8-13,16-17H,2-7,14-15H2,1H3
InChIKeyKOFJKYAICBRGFT-UHFFFAOYSA-N
XLogP4.44
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.44
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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Related Compounds

methyl 3-octoxybenzoate
CID 72706029
heptyl pyridine-3-carboxylate
CID 531638
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride
CID 21236630
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
dodec-9-ynyl pyridine-3-carboxylate
CID 531745
CID 22254315
CID 22254315
methyl 3-ethoxybenzoate
CID 3267781

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate?
The IUPAC name of 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate (CID 11531112) is 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate.
What is the SMILES notation for 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate?
The canonical SMILES for 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate is COC(=O)c1cccc(OCCCCCCCCOC(=O)c2cccnc2)c1.
What is the InChIKey of 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate?
The InChIKey is KOFJKYAICBRGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-21(24)18-10-8-12-20(16-18)27-14-6-4-2-3-5-7-15-28-22(25)19-11-9-13-23-17-19/h8-13,16-17H,2-7,14-15H2,1H3.
What are the key properties of 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate?
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate is sourced from PubChem (CID 11531112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).