2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid

C19H14Br2N2O5 — CID 5453170

IUPAC2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C19H14Br2N2O5/c20-13-6-12(7-14(21)17(13)28-10-16(24)25)8-15-18(26)23(19(27)22-15)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,22,27)(H,24,25)/b15-8-
InChIKeyFROLAIJBRYCYEL-NVNXTCNLSA-N
MW510.14 g/mol
LogP3.77
Rot. Bonds6

About 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid

2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid (PubChem CID 5453170) has the molecular formula C19H14Br2N2O5 and a molecular weight of 510.14 g/mol. Its IUPAC name is 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid
PubChem CID5453170
Molecular FormulaC19H14Br2N2O5
Molecular Weight510.14 g/mol
Exact Mass507.93
IUPAC Name2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C19H14Br2N2O5/c20-13-6-12(7-14(21)17(13)28-10-16(24)25)8-15-18(26)23(19(27)22-15)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,22,27)(H,24,25)/b15-8-
InChIKeyFROLAIJBRYCYEL-NVNXTCNLSA-N
XLogP3.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.14
LogP ≤ 53.77
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'}

Analyze 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid with MolForge

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Related Compounds

methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
CID 126238997
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126218191
(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126204955
(5E)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126213828
2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126240571
methyl 5-[[(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405924
(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244712
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170
2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126259679
methyl 2-[2-bromo-6-chloro-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126020314
2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
CID 3562581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid (CID 5453170) is 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1Br.
What is the InChIKey of 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid?
The InChIKey is FROLAIJBRYCYEL-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H14Br2N2O5/c20-13-6-12(7-14(21)17(13)28-10-16(24)25)8-15-18(26)23(19(27)22-15)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,22,27)(H,24,25)/b15-8-.
What are the key properties of 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid?
2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid has a molecular weight of 510.14 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid is sourced from PubChem (CID 5453170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).