3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate

C21H19F3N2O3 — CID 70031317

IUPAC3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(O)c(-n2cc3cc(C(F)(F)F)ccc3n2)c1
InChIInChI=1S/C21H19F3N2O3/c1-13(2)20(28)29-9-3-4-14-5-8-19(27)18(10-14)26-12-15-11-16(21(22,23)24)6-7-17(15)25-26/h5-8,10-12,27H,1,3-4,9H2,2H3
InChIKeyXBKGIHDUOWSUGS-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.80
Rot. Bonds6

About 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate

3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 70031317) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID70031317
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(O)c(-n2cc3cc(C(F)(F)F)ccc3n2)c1
InChIInChI=1S/C21H19F3N2O3/c1-13(2)20(28)29-9-3-4-14-5-8-19(27)18(10-14)26-12-15-11-16(21(22,23)24)6-7-17(15)25-26/h5-8,10-12,27H,1,3-4,9H2,2H3
InChIKeyXBKGIHDUOWSUGS-UHFFFAOYSA-N
XLogP4.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate (CID 70031317) is 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(O)c(-n2cc3cc(C(F)(F)F)ccc3n2)c1.
What is the InChIKey of 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is XBKGIHDUOWSUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-13(2)20(28)29-9-3-4-14-5-8-19(27)18(10-14)26-12-15-11-16(21(22,23)24)6-7-17(15)25-26/h5-8,10-12,27H,1,3-4,9H2,2H3.
What are the key properties of 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 404.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 70031317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).