2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate

C20H18Br2N2O3 — CID 10719980

IUPAC2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate
SMILESO=C(/C=C1\NCCN1CCOC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2N2O3/c21-16-5-1-14(2-6-16)18(25)13-19-23-9-10-24(19)11-12-27-20(26)15-3-7-17(22)8-4-15/h1-8,13,23H,9-12H2/b19-13+
InChIKeyBQXHQDAZGURMAO-CPNJWEJPSA-N
MW494.18 g/mol
LogP4.00
Rot. Bonds6

About 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate

2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate (PubChem CID 10719980) has the molecular formula C20H18Br2N2O3 and a molecular weight of 494.18 g/mol. Its IUPAC name is 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate.

Molecular Properties

Compound Name2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate
PubChem CID10719980
Molecular FormulaC20H18Br2N2O3
Molecular Weight494.18 g/mol
Exact Mass491.97
IUPAC Name2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate
SMILESO=C(/C=C1\NCCN1CCOC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2N2O3/c21-16-5-1-14(2-6-16)18(25)13-19-23-9-10-24(19)11-12-27-20(26)15-3-7-17(22)8-4-15/h1-8,13,23H,9-12H2/b19-13+
InChIKeyBQXHQDAZGURMAO-CPNJWEJPSA-N
XLogP4.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate
CID 10664598
1-Pyrrolidin-1-ium-1-ylpropan-2-yl 4-bromobenzoate
CID 4139247
1-(4-Methylpiperazine-1,4-diium-1-yl)propan-2-yl 4-bromobenzoate
CID 4139248
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate
CID 6937710
[(2R)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate
CID 6937712
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate
CID 6937713
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate
CID 6937714
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-bromobenzoate
CID 7478010
2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate
CID 10546734
2-Piperazin-1-ylethyl 4-bromobenzoate
CID 84437605
ethyl 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]acetate
CID 101676388

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate?
The IUPAC name of 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate (CID 10719980) is 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate.
What is the SMILES notation for 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate?
The canonical SMILES for 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate is O=C(/C=C1\NCCN1CCOC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate?
The InChIKey is BQXHQDAZGURMAO-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H18Br2N2O3/c21-16-5-1-14(2-6-16)18(25)13-19-23-9-10-24(19)11-12-27-20(26)15-3-7-17(22)8-4-15/h1-8,13,23H,9-12H2/b19-13+.
What are the key properties of 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate?
2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate has a molecular weight of 494.18 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[2-(4-bromophenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-bromobenzoate is sourced from PubChem (CID 10719980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).