3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid

C24H20F2N2O4 — CID 52939614

IUPAC3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2ccc3cnn(CCC(=O)O)c3c2)cc1
InChIInChI=1S/C24H20F2N2O4/c1-31-23-12-21(26)20(25)11-19(23)16-4-6-18(7-5-16)32-14-15-2-3-17-13-27-28(22(17)10-15)9-8-24(29)30/h2-7,10-13H,8-9,14H2,1H3,(H,29,30)
InChIKeyASEHLRGDSVUHJI-UHFFFAOYSA-N
MW438.43 g/mol
LogP5.04
Rot. Bonds8

About 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid

3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid (PubChem CID 52939614) has the molecular formula C24H20F2N2O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid
PubChem CID52939614
Molecular FormulaC24H20F2N2O4
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2ccc3cnn(CCC(=O)O)c3c2)cc1
InChIInChI=1S/C24H20F2N2O4/c1-31-23-12-21(26)20(25)11-19(23)16-4-6-18(7-5-16)32-14-15-2-3-17-13-27-28(22(17)10-15)9-8-24(29)30/h2-7,10-13H,8-9,14H2,1H3,(H,29,30)
InChIKeyASEHLRGDSVUHJI-UHFFFAOYSA-N
XLogP5.04
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid (CID 52939614) is 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid is COc1cc(F)c(F)cc1-c1ccc(OCc2ccc3cnn(CCC(=O)O)c3c2)cc1.
What is the InChIKey of 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid?
The InChIKey is ASEHLRGDSVUHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O4/c1-31-23-12-21(26)20(25)11-19(23)16-4-6-18(7-5-16)32-14-15-2-3-17-13-27-28(22(17)10-15)9-8-24(29)30/h2-7,10-13H,8-9,14H2,1H3,(H,29,30).
What are the key properties of 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid?
3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid has a molecular weight of 438.43 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indazol-1-yl]propanoic acid is sourced from PubChem (CID 52939614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).