[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate

C25H18BrNO5 — CID 19185409

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18BrNO5/c1-2-31-22-13-8-17(26)15-16(22)7-14-23(28)32-19-11-9-18(10-12-19)27-24(29)20-5-3-4-6-21(20)25(27)30/h3-15H,2H2,1H3/b14-7+
InChIKeyKQYGFXIVDKLEGI-VGOFMYFVSA-N
MW492.33 g/mol
LogP5.27
Rot. Bonds6

About [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate

[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate (PubChem CID 19185409) has the molecular formula C25H18BrNO5 and a molecular weight of 492.33 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
PubChem CID19185409
Molecular FormulaC25H18BrNO5
Molecular Weight492.33 g/mol
Exact Mass491.04
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18BrNO5/c1-2-31-22-13-8-17(26)15-16(22)7-14-23(28)32-19-11-9-18(10-12-19)27-24(29)20-5-3-4-6-21(20)25(27)30/h3-15H,2H2,1H3/b14-7+
InChIKeyKQYGFXIVDKLEGI-VGOFMYFVSA-N
XLogP5.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185345
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185021
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185323
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
CID 23097516
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
CID 19181569
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207692
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185393
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1344384
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 3994258

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate (CID 19185409) is [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate is CCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The InChIKey is KQYGFXIVDKLEGI-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H18BrNO5/c1-2-31-22-13-8-17(26)15-16(22)7-14-23(28)32-19-11-9-18(10-12-19)27-24(29)20-5-3-4-6-21(20)25(27)30/h3-15H,2H2,1H3/b14-7+.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate has a molecular weight of 492.33 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).