2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C19H14BrFN2O5 — CID 6184632

IUPAC2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H14BrFN2O5/c20-13-3-6-16(28-10-17(24)25)12(7-13)8-15-18(26)23(19(27)22-15)9-11-1-4-14(21)5-2-11/h1-8H,9-10H2,(H,22,27)(H,24,25)/b15-8+
InChIKeyWEPOSKVTXINPCR-OVCLIPMQSA-N
MW449.23 g/mol
LogP3.14
Rot. Bonds6

About 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 6184632) has the molecular formula C19H14BrFN2O5 and a molecular weight of 449.23 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID6184632
Molecular FormulaC19H14BrFN2O5
Molecular Weight449.23 g/mol
Exact Mass448.01
IUPAC Name2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H14BrFN2O5/c20-13-3-6-16(28-10-17(24)25)12(7-13)8-15-18(26)23(19(27)22-15)9-11-1-4-14(21)5-2-11/h1-8H,9-10H2,(H,22,27)(H,24,25)/b15-8+
InChIKeyWEPOSKVTXINPCR-OVCLIPMQSA-N
XLogP3.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.23
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126021313
2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 3599062
methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402544
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 4657088
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126247622
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2301043
2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 3628892
methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6249787
2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 697019
ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126245063
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126250762
2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid
CID 5453170

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 6184632) is 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is WEPOSKVTXINPCR-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H14BrFN2O5/c20-13-3-6-16(28-10-17(24)25)12(7-13)8-15-18(26)23(19(27)22-15)9-11-1-4-14(21)5-2-11/h1-8H,9-10H2,(H,22,27)(H,24,25)/b15-8+.
What are the key properties of 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 449.23 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6184632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).