heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate

C22H22BrNO4 — CID 3094542

IUPACheptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
SMILESCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C22H22BrNO4/c1-2-3-4-5-6-13-28-22(27)15-7-10-17(11-8-15)24-20(25)18-12-9-16(23)14-19(18)21(24)26/h7-12,14H,2-6,13H2,1H3
InChIKeyLNBPNFPHPLKJNI-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.38
Rot. Bonds8

About heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate

heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 3094542) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Nameheptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID3094542
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Nameheptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
SMILESCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C22H22BrNO4/c1-2-3-4-5-6-13-28-22(27)15-7-10-17(11-8-15)24-20(25)18-12-9-16(23)14-19(18)21(24)26/h7-12,14H,2-6,13H2,1H3
InChIKeyLNBPNFPHPLKJNI-UHFFFAOYSA-N
XLogP5.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
butyl 4-[13-(4-butoxycarbonylphenyl)-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]benzoate
CID 3119628
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
octadecyl 4-bromobenzoate
CID 543643
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 3094549
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate (CID 3094542) is heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate is CCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is LNBPNFPHPLKJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-2-3-4-5-6-13-28-22(27)15-7-10-17(11-8-15)24-20(25)18-12-9-16(23)14-19(18)21(24)26/h7-12,14H,2-6,13H2,1H3.
What are the key properties of heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate?
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 444.33 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 3094542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).