4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C25H23F4NO7 — CID 171558175

IUPAC4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccc(OCC3OCCC(O)C3O)cc2)cc1
InChIInChI=1S/C19H20O6.C6H3F4NO/c20-16-9-10-24-17(18(16)21)11-25-15-7-5-13(6-8-15)12-1-3-14(4-2-12)19(22)23;7-6(8,9)4-2-1-3-5(11-4)12-10/h1-8,16-18,20-21H,9-11H2,(H,22,23);1-3H
InChIKeyGLDONWIIPWKIRA-UHFFFAOYSA-N
MW525.45 g/mol
LogP4.30
Rot. Bonds6

About 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 171558175) has the molecular formula C25H23F4NO7 and a molecular weight of 525.45 g/mol. Its IUPAC name is 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID171558175
Molecular FormulaC25H23F4NO7
Molecular Weight525.45 g/mol
Exact Mass525.14
IUPAC Name4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccc(OCC3OCCC(O)C3O)cc2)cc1
InChIInChI=1S/C19H20O6.C6H3F4NO/c20-16-9-10-24-17(18(16)21)11-25-15-7-5-13(6-8-15)12-1-3-14(4-2-12)19(22)23;7-6(8,9)4-2-1-3-5(11-4)12-10/h1-8,16-18,20-21H,9-11H2,(H,22,23);1-3H
InChIKeyGLDONWIIPWKIRA-UHFFFAOYSA-N
XLogP4.30
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Picoxystrobin metabolite M8
CID 138394697
Picoxystrobin metabolite 12
CID 138394699
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
6-[6-Phenyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 10071290
6-[6-(4-Methoxy-phenyl)-4-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 11741184
(R)-1-(6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)-2,3-
CID 71722102
lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
CID 23672807
6-Fluoro-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 71816634
6-[4-Phenyl-6-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 9980059
4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
CID 56943366
4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56943425
4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine-2-carboxamide
CID 66801408

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 171558175) is 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is FOc1cccc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccc(OCC3OCCC(O)C3O)cc2)cc1.
What is the InChIKey of 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is GLDONWIIPWKIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6.C6H3F4NO/c20-16-9-10-24-17(18(16)21)11-25-15-7-5-13(6-8-15)12-1-3-14(4-2-12)19(22)23;7-6(8,9)4-2-1-3-5(11-4)12-10/h1-8,16-18,20-21H,9-11H2,(H,22,23);1-3H.
What are the key properties of 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 525.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 171558175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).