methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate

C24H31NO5 — CID 66815652

IUPACmethyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cccc(OCCCCCCOC3CCCCO3)c2)n1
InChIInChI=1S/C24H31NO5/c1-27-24(26)22-13-9-12-21(25-22)19-10-8-11-20(18-19)28-15-5-2-3-6-16-29-23-14-4-7-17-30-23/h8-13,18,23H,2-7,14-17H2,1H3
InChIKeyBYEXUGAWPJSHGQ-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.02
Rot. Bonds11

About methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate

methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate (PubChem CID 66815652) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate
PubChem CID66815652
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namemethyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cccc(OCCCCCCOC3CCCCO3)c2)n1
InChIInChI=1S/C24H31NO5/c1-27-24(26)22-13-9-12-21(25-22)19-10-8-11-20(18-19)28-15-5-2-3-6-16-29-23-14-4-7-17-30-23/h8-13,18,23H,2-7,14-17H2,1H3
InChIKeyBYEXUGAWPJSHGQ-UHFFFAOYSA-N
XLogP5.02
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.02
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 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate
CID 66816405
methyl 6-[3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]pyridine-2-carboxylate
CID 66815923
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
N-[(2S)-2-hydroxypropyl]-3-[3-[(2S)-oxan-2-yl]oxypropoxy]benzamide
CID 100761485
methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate
CID 10677722
propan-2-yl 6-[4-(oxan-2-yloxy)phenyl]pyridine-2-carboxylate
CID 165153406
methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
CID 69489989
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
3-methoxy-N-[2-[(2S)-oxan-2-yl]oxyethyl]benzamide
CID 125419741
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate (CID 66815652) is methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cccc(OCCCCCCOC3CCCCO3)c2)n1.
What is the InChIKey of methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate?
The InChIKey is BYEXUGAWPJSHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-27-24(26)22-13-9-12-21(25-22)19-10-8-11-20(18-19)28-15-5-2-3-6-16-29-23-14-4-7-17-30-23/h8-13,18,23H,2-7,14-17H2,1H3.
What are the key properties of methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate?
methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 66815652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).