(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

C22H22BrFN2O4 — CID 126104379

IUPAC(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCC[C@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C22H22BrFN2O4/c1-4-13(2)30-20-16(23)9-14(11-19(20)29-3)10-18-21(27)26(22(28)25-18)12-15-7-5-6-8-17(15)24/h5-11,13H,4,12H2,1-3H3,(H,25,28)/b18-10+/t13-/m0/s1
InChIKeyPEWWVRQETKAMRX-SGPNVBEDSA-N
MW477.33 g/mol
LogP4.87
Rot. Bonds7

About (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126104379) has the molecular formula C22H22BrFN2O4 and a molecular weight of 477.33 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID126104379
Molecular FormulaC22H22BrFN2O4
Molecular Weight477.33 g/mol
Exact Mass476.07
IUPAC Name(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCC[C@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C22H22BrFN2O4/c1-4-13(2)30-20-16(23)9-14(11-19(20)29-3)10-18-21(27)26(22(28)25-18)12-15-7-5-6-8-17(15)24/h5-11,13H,4,12H2,1-3H3,(H,25,28)/b18-10+/t13-/m0/s1
InChIKeyPEWWVRQETKAMRX-SGPNVBEDSA-N
XLogP4.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126105121
2-[(4E)-4-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126221366
2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126071018
(5E)-3-benzyl-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126229691
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1005281
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 900298
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126077167
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 92955324
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126024001
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1306586
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126244518
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126079810

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126104379) is (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is CC[C@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is PEWWVRQETKAMRX-SGPNVBEDSA-N. The full InChI is InChI=1S/C22H22BrFN2O4/c1-4-13(2)30-20-16(23)9-14(11-19(20)29-3)10-18-21(27)26(22(28)25-18)12-15-7-5-6-8-17(15)24/h5-11,13H,4,12H2,1-3H3,(H,25,28)/b18-10+/t13-/m0/s1.
What are the key properties of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 477.33 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126104379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).