(3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one

C32H33BrFNO7 — CID 72712439

IUPAC(3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CN(Cc3ccc(Br)cc3F)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIInChI=1S/C32H33BrFNO7/c1-37-26-11-8-19(29(39-3)31(26)41-5)13-22-17-35(16-21-7-10-24(33)15-25(21)34)18-23(28(22)36)14-20-9-12-27(38-2)32(42-6)30(20)40-4/h7-15H,16-18H2,1-6H3/b22-13+,23-14+
InChIKeyATMUIWAHPRZFMU-MSKUYSOUSA-N
MW642.52 g/mol
LogP6.19
Rot. Bonds10

About (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one

(3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one (PubChem CID 72712439) has the molecular formula C32H33BrFNO7 and a molecular weight of 642.52 g/mol. Its IUPAC name is (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
PubChem CID72712439
Molecular FormulaC32H33BrFNO7
Molecular Weight642.52 g/mol
Exact Mass641.14
IUPAC Name(3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CN(Cc3ccc(Br)cc3F)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIInChI=1S/C32H33BrFNO7/c1-37-26-11-8-19(29(39-3)31(26)41-5)13-22-17-35(16-21-7-10-24(33)15-25(21)34)18-23(28(22)36)14-20-9-12-27(38-2)32(42-6)30(20)40-4/h7-15H,16-18H2,1-6H3/b22-13+,23-14+
InChIKeyATMUIWAHPRZFMU-MSKUYSOUSA-N
XLogP6.19
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 1067759
(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110536626
(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one
CID 118672450
1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine
CID 61057200
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
CID 31247389
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
5,7-dibromo-3-[(2,3,4-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 57016715
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
1-(5-bromo-2-fluorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 60609489
1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-amine
CID 65245079
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6219066

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one (CID 72712439) is (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one is COc1ccc(/C=C2\CN(Cc3ccc(Br)cc3F)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC.
What is the InChIKey of (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is ATMUIWAHPRZFMU-MSKUYSOUSA-N. The full InChI is InChI=1S/C32H33BrFNO7/c1-37-26-11-8-19(29(39-3)31(26)41-5)13-22-17-35(16-21-7-10-24(33)15-25(21)34)18-23(28(22)36)14-20-9-12-27(38-2)32(42-6)30(20)40-4/h7-15H,16-18H2,1-6H3/b22-13+,23-14+.
What are the key properties of (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 642.52 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 72712439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).