[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate

C16H7Br4NO4 — CID 21239852

IUPAC[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIInChI=1S/C16H7Br4NO4/c1-6(22)25-8-4-2-7(3-5-8)21-15(23)9-10(16(21)24)12(18)14(20)13(19)11(9)17/h2-5H,1H3
InChIKeyHPBOLYXPPDHFLB-UHFFFAOYSA-N
MW596.85 g/mol
LogP5.46
Rot. Bonds2

About [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate

[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate (PubChem CID 21239852) has the molecular formula C16H7Br4NO4 and a molecular weight of 596.85 g/mol. Its IUPAC name is [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate
PubChem CID21239852
Molecular FormulaC16H7Br4NO4
Molecular Weight596.85 g/mol
Exact Mass592.71
IUPAC Name[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIInChI=1S/C16H7Br4NO4/c1-6(22)25-8-4-2-7(3-5-8)21-15(23)9-10(16(21)24)12(18)14(20)13(19)11(9)17/h2-5H,1H3
InChIKeyHPBOLYXPPDHFLB-UHFFFAOYSA-N
XLogP5.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
[4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98119265
(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate
CID 172764746
[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate
CID 4970036
[4-[(1R,2S,6R,7S)-8-methyl-3,5,9-trioxo-4,8-diazatricyclo[5.2.2.02,6]undec-10-en-4-yl]phenyl] acetate
CID 95241490
4,5,6,7-tetrabromo-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
CID 88891378
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 703427

Frequently Asked Questions

What is the IUPAC name of [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate (CID 21239852) is [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1.
What is the InChIKey of [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The InChIKey is HPBOLYXPPDHFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br4NO4/c1-6(22)25-8-4-2-7(3-5-8)21-15(23)9-10(16(21)24)12(18)14(20)13(19)11(9)17/h2-5H,1H3.
What are the key properties of [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate?
[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate has a molecular weight of 596.85 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 21239852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).