(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate

C18H14BrNO4 — CID 1303817

IUPAC(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO4/c19-12-7-9-13(10-8-12)24-16(21)6-3-11-20-17(22)14-4-1-2-5-15(14)18(20)23/h1-2,4-5,7-10H,3,6,11H2
InChIKeyIFPPVHWFNPIIBN-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.43
Rot. Bonds5

About (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate

(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 1303817) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID1303817
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO4/c19-12-7-9-13(10-8-12)24-16(21)6-3-11-20-17(22)14-4-1-2-5-15(14)18(20)23/h1-2,4-5,7-10H,3,6,11H2
InChIKeyIFPPVHWFNPIIBN-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19219161
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
[amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium
CID 2203607
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19176414
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 1303817) is (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate is O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is IFPPVHWFNPIIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c19-12-7-9-13(10-8-12)24-16(21)6-3-11-20-17(22)14-4-1-2-5-15(14)18(20)23/h1-2,4-5,7-10H,3,6,11H2.
What are the key properties of (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 388.22 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 1303817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).