(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C23H24BrFN2O3 — CID 6175621

IUPAC(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(Br)cc2)C1c1ccccc1F
InChIInChI=1S/C23H24BrFN2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,20,28H,3-4,13-14H2,1-2H3/b21-19+
InChIKeyYKVCMEAACWMUMY-XUTLUUPISA-N
MW475.36 g/mol
LogP1.74
Rot. Bonds7

About (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6175621) has the molecular formula C23H24BrFN2O3 and a molecular weight of 475.36 g/mol. Its IUPAC name is (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID6175621
Molecular FormulaC23H24BrFN2O3
Molecular Weight475.36 g/mol
Exact Mass474.10
IUPAC Name(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(Br)cc2)C1c1ccccc1F
InChIInChI=1S/C23H24BrFN2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,20,28H,3-4,13-14H2,1-2H3/b21-19+
InChIKeyYKVCMEAACWMUMY-XUTLUUPISA-N
XLogP1.74
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7385651
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6246792
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3402468
(Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 44658355
[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5040574
[1-[2-(diethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4920189
4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 4291391
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 1106648
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6037726
[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3318287
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6311033
2-[2-(4-bromophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 5065823

Frequently Asked Questions

What is the IUPAC name of (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6175621) is (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(Br)cc2)C1c1ccccc1F.
What is the InChIKey of (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is YKVCMEAACWMUMY-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24BrFN2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,20,28H,3-4,13-14H2,1-2H3/b21-19+.
What are the key properties of (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 475.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6175621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).