(2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C17H17BrClNO4 — CID 78779779

IUPAC(2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)Oc1ccc(Cl)cc1Br)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H17BrClNO4/c1-9(17(23)24-14-7-6-10(19)8-13(14)18)20-15(21)11-4-2-3-5-12(11)16(20)22/h6-9,11-12H,2-5H2,1H3
InChIKeyAZYPTWGLIANNLC-UHFFFAOYSA-N
MW414.68 g/mol
LogP3.57
Rot. Bonds3

About (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

(2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 78779779) has the molecular formula C17H17BrClNO4 and a molecular weight of 414.68 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID78779779
Molecular FormulaC17H17BrClNO4
Molecular Weight414.68 g/mol
Exact Mass413.00
IUPAC Name(2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)Oc1ccc(Cl)cc1Br)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H17BrClNO4/c1-9(17(23)24-14-7-6-10(19)8-13(14)18)20-15(21)11-4-2-3-5-12(11)16(20)22/h6-9,11-12H,2-5H2,1H3
InChIKeyAZYPTWGLIANNLC-UHFFFAOYSA-N
XLogP3.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 78779779) is (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CC(C(=O)Oc1ccc(Cl)cc1Br)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is AZYPTWGLIANNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO4/c1-9(17(23)24-14-7-6-10(19)8-13(14)18)20-15(21)11-4-2-3-5-12(11)16(20)22/h6-9,11-12H,2-5H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
(2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 414.68 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 78779779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).