3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

C27H25F3N2O3 — CID 22558931

IUPAC3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C27H25F3N2O3/c1-2-32-24-10-9-20(16-21(24)17-31-32)22-15-18(8-12-26(33)34)7-11-25(22)35-14-13-19-5-3-4-6-23(19)27(28,29)30/h3-7,9-11,15-17H,2,8,12-14H2,1H3,(H,33,34)
InChIKeyDFNDJKVJXWQFQH-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.38
Rot. Bonds9

About 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 22558931) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID22558931
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C27H25F3N2O3/c1-2-32-24-10-9-20(16-21(24)17-31-32)22-15-18(8-12-26(33)34)7-11-25(22)35-14-13-19-5-3-4-6-23(19)27(28,29)30/h3-7,9-11,15-17H,2,8,12-14H2,1H3,(H,33,34)
InChIKeyDFNDJKVJXWQFQH-UHFFFAOYSA-N
XLogP6.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (CID 22558931) is 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is CCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is DFNDJKVJXWQFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-2-32-24-10-9-20(16-21(24)17-31-32)22-15-18(8-12-26(33)34)7-11-25(22)35-14-13-19-5-3-4-6-23(19)27(28,29)30/h3-7,9-11,15-17H,2,8,12-14H2,1H3,(H,33,34).
What are the key properties of 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 482.50 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).