2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate

C33H37F3N2O8S — CID 160937048

IUPAC2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate
SMILESCOCCCc1cnc(-c2ccc(OC)cc2)c(O)c1.COCCCc1cnc(-c2ccc(OC)cc2)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5S.C16H19NO3/c1-24-9-3-4-12-10-15(26-27(22,23)17(18,19)20)16(21-11-12)13-5-7-14(25-2)8-6-13;1-19-9-3-4-12-10-15(18)16(17-11-12)13-5-7-14(20-2)8-6-13/h5-8,10-11H,3-4,9H2,1-2H3;5-8,10-11,18H,3-4,9H2,1-2H3
InChIKeySTZZBMKLHHJESV-UHFFFAOYSA-N
MW678.73 g/mol
LogP6.61
Rot. Bonds14

About 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate

2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 160937048) has the molecular formula C33H37F3N2O8S and a molecular weight of 678.73 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate
PubChem CID160937048
Molecular FormulaC33H37F3N2O8S
Molecular Weight678.73 g/mol
Exact Mass678.22
IUPAC Name2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate
SMILESCOCCCc1cnc(-c2ccc(OC)cc2)c(O)c1.COCCCc1cnc(-c2ccc(OC)cc2)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5S.C16H19NO3/c1-24-9-3-4-12-10-15(26-27(22,23)17(18,19)20)16(21-11-12)13-5-7-14(25-2)8-6-13;1-19-9-3-4-12-10-15(18)16(17-11-12)13-5-7-14(20-2)8-6-13/h5-8,10-11H,3-4,9H2,1-2H3;5-8,10-11,18H,3-4,9H2,1-2H3
InChIKeySTZZBMKLHHJESV-UHFFFAOYSA-N
XLogP6.61
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
CID 138532493
2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532417
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532305
2-(4-methoxyphenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 172909581
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid
CID 138532323
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678
[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
CID 118104355
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 157202526
[1-[4-[2-(dimethylamino)ethoxy]phenyl]-6-methoxynaphthalen-2-yl] trifluoromethanesulfonate
CID 11091896
[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate
CID 20817813
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate (CID 160937048) is 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate is COCCCc1cnc(-c2ccc(OC)cc2)c(O)c1.COCCCc1cnc(-c2ccc(OC)cc2)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is STZZBMKLHHJESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5S.C16H19NO3/c1-24-9-3-4-12-10-15(26-27(22,23)17(18,19)20)16(21-11-12)13-5-7-14(25-2)8-6-13;1-19-9-3-4-12-10-15(18)16(17-11-12)13-5-7-14(20-2)8-6-13/h5-8,10-11H,3-4,9H2,1-2H3;5-8,10-11,18H,3-4,9H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate?
2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 678.73 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 160937048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).