ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate

C25H20BrCl2NO3 — CID 145283292

IUPACethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)ccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C25H20BrCl2NO3/c1-2-32-23(30)14-22(15-3-8-18(27)9-4-15)29-24(16-5-10-19(28)11-6-16)20-12-7-17(26)13-21(20)25(29)31/h3-13,22,24H,2,14H2,1H3
InChIKeyVHRFUYXANJEANG-UHFFFAOYSA-N
MW533.25 g/mol
LogP7.00
Rot. Bonds6

About ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate

ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate (PubChem CID 145283292) has the molecular formula C25H20BrCl2NO3 and a molecular weight of 533.25 g/mol. Its IUPAC name is ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate
PubChem CID145283292
Molecular FormulaC25H20BrCl2NO3
Molecular Weight533.25 g/mol
Exact Mass531.00
IUPAC Nameethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)ccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C25H20BrCl2NO3/c1-2-32-23(30)14-22(15-3-8-18(27)9-4-15)29-24(16-5-10-19(28)11-6-16)20-12-7-17(26)13-21(20)25(29)31/h3-13,22,24H,2,14H2,1H3
InChIKeyVHRFUYXANJEANG-UHFFFAOYSA-N
XLogP7.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.25
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate
CID 4273097
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
ethyl 2-[(2R,4R)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 6348233
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046770
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate?
The IUPAC name of ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate (CID 145283292) is ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate is CCOC(=O)CC(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)ccc2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate?
The InChIKey is VHRFUYXANJEANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrCl2NO3/c1-2-32-23(30)14-22(15-3-8-18(27)9-4-15)29-24(16-5-10-19(28)11-6-16)20-12-7-17(26)13-21(20)25(29)31/h3-13,22,24H,2,14H2,1H3.
What are the key properties of ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate?
ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate has a molecular weight of 533.25 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 145283292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).