(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate

C23H18BrNO4 — CID 4003314

IUPAC(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Oc3ccc4cc(Br)ccc4c3)cc2C1=O
InChIInChI=1S/C23H18BrNO4/c1-2-3-10-25-21(26)19-9-6-16(13-20(19)22(25)27)23(28)29-18-8-5-14-11-17(24)7-4-15(14)12-18/h4-9,11-13H,2-3,10H2,1H3
InChIKeyZSZFXXLSYVUKKL-UHFFFAOYSA-N
MW452.30 g/mol
LogP5.22
Rot. Bonds5

About (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate

(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4003314) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID4003314
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Oc3ccc4cc(Br)ccc4c3)cc2C1=O
InChIInChI=1S/C23H18BrNO4/c1-2-3-10-25-21(26)19-9-6-16(13-20(19)22(25)27)23(28)29-18-8-5-14-11-17(24)7-4-15(14)12-18/h4-9,11-13H,2-3,10H2,1H3
InChIKeyZSZFXXLSYVUKKL-UHFFFAOYSA-N
XLogP5.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.22
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-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8874053
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8764374
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(6-bromonaphthalen-2-yl) 4-ethylbenzoate
CID 4038314
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379
naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16552078
5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2215982
N-(5-bromo-2-pyridinyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 29260316

Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 4003314) is (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)Oc3ccc4cc(Br)ccc4c3)cc2C1=O.
What is the InChIKey of (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZSZFXXLSYVUKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-2-3-10-25-21(26)19-9-6-16(13-20(19)22(25)27)23(28)29-18-8-5-14-11-17(24)7-4-15(14)12-18/h4-9,11-13H,2-3,10H2,1H3.
What are the key properties of (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 452.30 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4003314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).