methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate

C20H25NO4 — CID 21280517

IUPACmethyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate
SMILESCCCCCC(O)c1cccc(OCc2cccc(C(=O)OC)n2)c1
InChIInChI=1S/C20H25NO4/c1-3-4-5-12-19(22)15-8-6-10-17(13-15)25-14-16-9-7-11-18(21-16)20(23)24-2/h6-11,13,19,22H,3-5,12,14H2,1-2H3
InChIKeyCUANJPSRKNDYPW-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.06
Rot. Bonds9

About methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate

methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate (PubChem CID 21280517) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate
PubChem CID21280517
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate
SMILESCCCCCC(O)c1cccc(OCc2cccc(C(=O)OC)n2)c1
InChIInChI=1S/C20H25NO4/c1-3-4-5-12-19(22)15-8-6-10-17(13-15)25-14-16-9-7-11-18(21-16)20(23)24-2/h6-11,13,19,22H,3-5,12,14H2,1-2H3
InChIKeyCUANJPSRKNDYPW-UHFFFAOYSA-N
XLogP4.06
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-(Trifluoromethyl)phenoxy)picolinic acid
CID 4271775
4-Methoxy-2-quinolinecarboxylic acid
CID 594596
3-Methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate
CID 46910769
3-[6-(Furan-2-yl)-4-phenyl-2-pyridinyl]phenol
CID 46887133
3-Methylbut-2-enyl 4,8-bis(3-methylbut-2-enoxy)quinoline-2-carboxylate
CID 73602831
Methyl 6-[3-(trifluoromethyl)phenoxy]-2-pyridinecarboxylate
CID 3314738
3-{2-[6-(2-Carboxy-vinyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 9826485
6-[6-(3-Methoxy-phenyl)-4-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 10340408
6-[4-(3-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10341242
2-(3-(3-(Quinolin-2-ylmethoxy)phenyl)acryloyl)benzoic acid
CID 10597634
6-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-2-pyridinecarboxylic acid
CID 11559437
6-({5-Chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-2-pyridinecarboxylic Acid
CID 11595316

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate (CID 21280517) is methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate is CCCCCC(O)c1cccc(OCc2cccc(C(=O)OC)n2)c1.
What is the InChIKey of methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate?
The InChIKey is CUANJPSRKNDYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-4-5-12-19(22)15-8-6-10-17(13-15)25-14-16-9-7-11-18(21-16)20(23)24-2/h6-11,13,19,22H,3-5,12,14H2,1-2H3.
What are the key properties of methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate?
methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 21280517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).