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

C19H13BrFN2O5- — CID 3628892

IUPAC2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(Br)cc1C=C1NC(=O)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C19H14BrFN2O5/c20-13-5-6-16(28-10-17(24)25)12(7-13)8-15-18(26)23(19(27)22-15)9-11-3-1-2-4-14(11)21/h1-8H,9-10H2,(H,22,27)(H,24,25)/p-1
InChIKeyXIBQULLGRCWDEZ-UHFFFAOYSA-M
MW448.22 g/mol
LogP1.81
Rot. Bonds6

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

2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 3628892) has the molecular formula C19H13BrFN2O5- and a molecular weight of 448.22 g/mol. Its IUPAC name is 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
PubChem CID3628892
Molecular FormulaC19H13BrFN2O5-
Molecular Weight448.22 g/mol
Exact Mass447.00
IUPAC Name2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(Br)cc1C=C1NC(=O)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C19H14BrFN2O5/c20-13-5-6-16(28-10-17(24)25)12(7-13)8-15-18(26)23(19(27)22-15)9-11-3-1-2-4-14(11)21/h1-8H,9-10H2,(H,22,27)(H,24,25)/p-1
InChIKeyXIBQULLGRCWDEZ-UHFFFAOYSA-M
XLogP1.81
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 6184632
(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1005267
(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126374903
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126021313
3-[(2-fluorophenyl)methyl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3345892
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126250762
(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126112809
(5E)-3-[(2-fluorophenyl)methyl]-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]imidazolidine-2,4-dione
CID 126108818
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126110932
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2188404
ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126245063
5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2938431

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 3628892) is 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is O=C([O-])COc1ccc(Br)cc1C=C1NC(=O)N(Cc2ccccc2F)C1=O.
What is the InChIKey of 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is XIBQULLGRCWDEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14BrFN2O5/c20-13-5-6-16(28-10-17(24)25)12(7-13)8-15-18(26)23(19(27)22-15)9-11-3-1-2-4-14(11)21/h1-8H,9-10H2,(H,22,27)(H,24,25)/p-1.
What are the key properties of 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 448.22 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3628892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).