(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride

C21H25ClF2N2O2 — CID 45263833

IUPAC(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCN(C)Cc1cc(C(=O)/C=C/c2cc(F)ccc2F)cc(CN(C)C)c1O.Cl
InChIInChI=1S/C21H24F2N2O2.ClH/c1-24(2)12-16-9-15(10-17(21(16)27)13-25(3)4)20(26)8-5-14-11-18(22)6-7-19(14)23;/h5-11,27H,12-13H2,1-4H3;1H/b8-5+;
InChIKeyIZTDWAKDANEWLX-HAAWTFQLSA-N
MW410.89 g/mol
LogP4.11
Rot. Bonds7

About (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride

(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 45263833) has the molecular formula C21H25ClF2N2O2 and a molecular weight of 410.89 g/mol. Its IUPAC name is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride
PubChem CID45263833
Molecular FormulaC21H25ClF2N2O2
Molecular Weight410.89 g/mol
Exact Mass410.16
IUPAC Name(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCN(C)Cc1cc(C(=O)/C=C/c2cc(F)ccc2F)cc(CN(C)C)c1O.Cl
InChIInChI=1S/C21H24F2N2O2.ClH/c1-24(2)12-16-9-15(10-17(21(16)27)13-25(3)4)20(26)8-5-14-11-18(22)6-7-19(14)23;/h5-11,27H,12-13H2,1-4H3;1H/b8-5+;
InChIKeyIZTDWAKDANEWLX-HAAWTFQLSA-N
XLogP4.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride (CID 45263833) is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride is CN(C)Cc1cc(C(=O)/C=C/c2cc(F)ccc2F)cc(CN(C)C)c1O.Cl.
What is the InChIKey of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is IZTDWAKDANEWLX-HAAWTFQLSA-N. The full InChI is InChI=1S/C21H24F2N2O2.ClH/c1-24(2)12-16-9-15(10-17(21(16)27)13-25(3)4)20(26)8-5-14-11-18(22)6-7-19(14)23;/h5-11,27H,12-13H2,1-4H3;1H/b8-5+;.
What are the key properties of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride?
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 410.89 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 45263833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).