3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid

C26H23F3N2O3 — CID 11385819

IUPAC3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid
SMILESCCc1cc(OCc2cccc3cn(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O
InChIInChI=1S/C26H23F3N2O3/c1-2-17-14-23(12-6-18(17)7-13-24(32)33)34-16-20-5-3-4-19-15-31(30-25(19)20)22-10-8-21(9-11-22)26(27,28)29/h3-6,8-12,14-15H,2,7,13,16H2,1H3,(H,32,33)
InChIKeyADHYCPCVLOYACY-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.20
Rot. Bonds8

About 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid

3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid (PubChem CID 11385819) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid
PubChem CID11385819
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid
SMILESCCc1cc(OCc2cccc3cn(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O
InChIInChI=1S/C26H23F3N2O3/c1-2-17-14-23(12-6-18(17)7-13-24(32)33)34-16-20-5-3-4-19-15-31(30-25(19)20)22-10-8-21(9-11-22)26(27,28)29/h3-6,8-12,14-15H,2,7,13,16H2,1H3,(H,32,33)
InChIKeyADHYCPCVLOYACY-UHFFFAOYSA-N
XLogP6.20
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid (CID 11385819) is 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid is CCc1cc(OCc2cccc3cn(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid?
The InChIKey is ADHYCPCVLOYACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-2-17-14-23(12-6-18(17)7-13-24(32)33)34-16-20-5-3-4-19-15-31(30-25(19)20)22-10-8-21(9-11-22)26(27,28)29/h3-6,8-12,14-15H,2,7,13,16H2,1H3,(H,32,33).
What are the key properties of 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid?
3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid has a molecular weight of 468.48 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 11385819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).