3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid

C21H19FN2O3 — CID 90143062

IUPAC3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc3c(F)nn(C)c23)cc1
InChIInChI=1S/C21H19FN2O3/c1-3-5-15(12-19(25)26)14-8-10-17(11-9-14)27-13-16-6-4-7-18-20(16)24(2)23-21(18)22/h4,6-11,15H,12-13H2,1-2H3,(H,25,26)
InChIKeyIKVRDMJCNZOXPG-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.87
Rot. Bonds6

About 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid

3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90143062) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID90143062
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc3c(F)nn(C)c23)cc1
InChIInChI=1S/C21H19FN2O3/c1-3-5-15(12-19(25)26)14-8-10-17(11-9-14)27-13-16-6-4-7-18-20(16)24(2)23-21(18)22/h4,6-11,15H,12-13H2,1-2H3,(H,25,26)
InChIKeyIKVRDMJCNZOXPG-UHFFFAOYSA-N
XLogP3.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132954
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 169306852
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 144624256
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90142912
(3S)-3-[4-[[3-fluoro-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133065
3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133221

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid (CID 90143062) is 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2cccc3c(F)nn(C)c23)cc1.
What is the InChIKey of 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is IKVRDMJCNZOXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-3-5-15(12-19(25)26)14-8-10-17(11-9-14)27-13-16-6-4-7-18-20(16)24(2)23-21(18)22/h4,6-11,15H,12-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid?
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 366.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90143062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).