3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid

C22H25FN2O3 — CID 90142913

IUPAC3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid
SMILESCCCCn1nc(F)c2c(COc3ccc(C(C)CC(=O)O)cc3)cccc21
InChIInChI=1S/C22H25FN2O3/c1-3-4-12-25-19-7-5-6-17(21(19)22(23)24-25)14-28-18-10-8-16(9-11-18)15(2)13-20(26)27/h5-11,15H,3-4,12-14H2,1-2H3,(H,26,27)
InChIKeyNXMMHNKIHMAHJQ-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.13
Rot. Bonds9

About 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid

3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid (PubChem CID 90142913) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid
PubChem CID90142913
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid
SMILESCCCCn1nc(F)c2c(COc3ccc(C(C)CC(=O)O)cc3)cccc21
InChIInChI=1S/C22H25FN2O3/c1-3-4-12-25-19-7-5-6-17(21(19)22(23)24-25)14-28-18-10-8-16(9-11-18)15(2)13-20(26)27/h5-11,15H,3-4,12-14H2,1-2H3,(H,26,27)
InChIKeyNXMMHNKIHMAHJQ-UHFFFAOYSA-N
XLogP5.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]butanoic acid
CID 90142952
(3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid
CID 151356301
3-[4-[[1-(cyclopropylmethyl)indazol-4-yl]methoxy]phenyl]butanoic acid
CID 90143002
3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842789
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90143062
3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid
CID 90142862
(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]-3-propan-2-yloxypropanoic acid
CID 124564524
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
3-hydroxy-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 123243289
3-[4-[[4-(3-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188660
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid (CID 90142913) is 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid is CCCCn1nc(F)c2c(COc3ccc(C(C)CC(=O)O)cc3)cccc21.
What is the InChIKey of 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid?
The InChIKey is NXMMHNKIHMAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-3-4-12-25-19-7-5-6-17(21(19)22(23)24-25)14-28-18-10-8-16(9-11-18)15(2)13-20(26)27/h5-11,15H,3-4,12-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid?
3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid has a molecular weight of 384.45 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 90142913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).