(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C21H16BrNO4 — CID 92538837

IUPAC(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C21H16BrNO4/c22-14-8-10-16(11-9-14)27-21(26)13-4-3-5-15(12-13)23-19(24)17-6-1-2-7-18(17)20(23)25/h1-5,8-12,17-18H,6-7H2/t17-,18-/m1/s1
InChIKeyDUULKVGZNXDICI-QZTJIDSGSA-N
MW426.27 g/mol
LogP4.12
Rot. Bonds3

About (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 92538837) has the molecular formula C21H16BrNO4 and a molecular weight of 426.27 g/mol. Its IUPAC name is (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID92538837
Molecular FormulaC21H16BrNO4
Molecular Weight426.27 g/mol
Exact Mass425.03
IUPAC Name(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C21H16BrNO4/c22-14-8-10-16(11-9-14)27-21(26)13-4-3-5-15(12-13)23-19(24)17-6-1-2-7-18(17)20(23)25/h1-5,8-12,17-18H,6-7H2/t17-,18-/m1/s1
InChIKeyDUULKVGZNXDICI-QZTJIDSGSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1218234
(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27790810
(4-bromophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1295898
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635
(4-bromophenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2919069
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
naphthalen-1-yl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27903182
(3aS,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323110
(4-nitrophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2292627
(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 866454
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-bromobenzoate
CID 6555001
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 92538837) is (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is DUULKVGZNXDICI-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H16BrNO4/c22-14-8-10-16(11-9-14)27-21(26)13-4-3-5-15(12-13)23-19(24)17-6-1-2-7-18(17)20(23)25/h1-5,8-12,17-18H,6-7H2/t17-,18-/m1/s1.
What are the key properties of (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 426.27 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 92538837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).