(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol

C18H13Cl2F3N2O2 — CID 11618562

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol
SMILESOC/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C18H13Cl2F3N2O2/c19-12-4-3-11(15(20)8-12)10-25-17-9-13(27-18(21,22)23)5-6-14(17)16(24-25)2-1-7-26/h1-6,8-9,26H,7,10H2/b2-1+
InChIKeyZMGUIEFNWLZTJQ-OWOJBTEDSA-N
MW417.21 g/mol
LogP5.30
Rot. Bonds5

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol (PubChem CID 11618562) has the molecular formula C18H13Cl2F3N2O2 and a molecular weight of 417.21 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol
PubChem CID11618562
Molecular FormulaC18H13Cl2F3N2O2
Molecular Weight417.21 g/mol
Exact Mass416.03
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol
SMILESOC/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C18H13Cl2F3N2O2/c19-12-4-3-11(15(20)8-12)10-25-17-9-13(27-18(21,22)23)5-6-14(17)16(24-25)2-1-7-26/h1-6,8-9,26H,7,10H2/b2-1+
InChIKeyZMGUIEFNWLZTJQ-OWOJBTEDSA-N
XLogP5.30
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol (CID 11618562) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol is OC/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(OC(F)(F)F)ccc12.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol?
The InChIKey is ZMGUIEFNWLZTJQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O2/c19-12-4-3-11(15(20)8-12)10-25-17-9-13(27-18(21,22)23)5-6-14(17)16(24-25)2-1-7-26/h1-6,8-9,26H,7,10H2/b2-1+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol has a molecular weight of 417.21 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol is sourced from PubChem (CID 11618562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).