(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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Related Compounds

CID 154872
CID 154872
CID 9551996
CID 9551996
CID 121727
CID 121727
CID 122185105
CID 122185105
CID 116136
CID 116136
CID 11252531
CID 11252531
CID 5001490
CID 5001490
CID 16188533
CID 16188533
CID 44358058
CID 44358058
CID 122185197
CID 122185197
CID 122185101
CID 122185101
CID 2535117
CID 2535117

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).