1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride

C26H22Br2ClNO3 — CID 138115119

IUPAC1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
SMILESCl.O=C1C(=Cc2ccc(O)c(Br)c2)CN(Cc2ccccc2)CC1=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C26H21Br2NO3.ClH/c27-22-12-18(6-8-24(22)30)10-20-15-29(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-25(31)23(28)13-19;/h1-13,30-31H,14-16H2;1H
InChIKeyQLPNYHLFFVKOAN-UHFFFAOYSA-N
MW591.73 g/mol
LogP6.60
Rot. Bonds4

About 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride

1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride (PubChem CID 138115119) has the molecular formula C26H22Br2ClNO3 and a molecular weight of 591.73 g/mol. Its IUPAC name is 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
PubChem CID138115119
Molecular FormulaC26H22Br2ClNO3
Molecular Weight591.73 g/mol
Exact Mass588.97
IUPAC Name1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
SMILESCl.O=C1C(=Cc2ccc(O)c(Br)c2)CN(Cc2ccccc2)CC1=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C26H21Br2NO3.ClH/c27-22-12-18(6-8-24(22)30)10-20-15-29(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-25(31)23(28)13-19;/h1-13,30-31H,14-16H2;1H
InChIKeyQLPNYHLFFVKOAN-UHFFFAOYSA-N
XLogP6.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 172897948
(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 6280495
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
CID 141291740
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
CID 76860121
(5E)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126213828
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
CID 67689630
(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296920

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride?
The IUPAC name of 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride (CID 138115119) is 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride.
What is the SMILES notation for 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride?
The canonical SMILES for 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride is Cl.O=C1C(=Cc2ccc(O)c(Br)c2)CN(Cc2ccccc2)CC1=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride?
The InChIKey is QLPNYHLFFVKOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2NO3.ClH/c27-22-12-18(6-8-24(22)30)10-20-15-29(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-25(31)23(28)13-19;/h1-13,30-31H,14-16H2;1H.
What are the key properties of 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride?
1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride has a molecular weight of 591.73 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride is sourced from PubChem (CID 138115119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).