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

C21H26ClFN2O2 — CID 6519110

IUPAC(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCN(C)Cc1cc(C(=O)/C=C/c2ccc(F)cc2)cc(CN(C)C)c1O.Cl
InChIInChI=1S/C21H25FN2O2.ClH/c1-23(2)13-17-11-16(12-18(21(17)26)14-24(3)4)20(25)10-7-15-5-8-19(22)9-6-15;/h5-12,26H,13-14H2,1-4H3;1H/b10-7+;
InChIKeyMEIDDOJVCKAUCZ-HCUGZAAXSA-N
MW392.90 g/mol
LogP3.97
Rot. Bonds7

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

(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 6519110) has the molecular formula C21H26ClFN2O2 and a molecular weight of 392.90 g/mol. Its IUPAC name is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride
PubChem CID6519110
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC Name(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCN(C)Cc1cc(C(=O)/C=C/c2ccc(F)cc2)cc(CN(C)C)c1O.Cl
InChIInChI=1S/C21H25FN2O2.ClH/c1-23(2)13-17-11-16(12-18(21(17)26)14-24(3)4)20(25)10-7-15-5-8-19(22)9-6-15;/h5-12,26H,13-14H2,1-4H3;1H/b10-7+;
InChIKeyMEIDDOJVCKAUCZ-HCUGZAAXSA-N
XLogP3.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 53.97
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-(4-fluorophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride (CID 6519110) is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride is CN(C)Cc1cc(C(=O)/C=C/c2ccc(F)cc2)cc(CN(C)C)c1O.Cl.
What is the InChIKey of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is MEIDDOJVCKAUCZ-HCUGZAAXSA-N. The full InChI is InChI=1S/C21H25FN2O2.ClH/c1-23(2)13-17-11-16(12-18(21(17)26)14-24(3)4)20(25)10-7-15-5-8-19(22)9-6-15;/h5-12,26H,13-14H2,1-4H3;1H/b10-7+;.
What are the key properties of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride?
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-fluorophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 392.90 g/mol, XLogP of 3.97, 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-(4-fluorophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 6519110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).