methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate

C21H20BrNO5 — CID 135304376

IUPACmethyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(C)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20BrNO5/c1-13(28-18-10-9-14(22)12-17(18)21(26)27-2)6-5-11-23-19(24)15-7-3-4-8-16(15)20(23)25/h3-4,7-10,12-13H,5-6,11H2,1-2H3
InChIKeyWHZRWLGUARDXQO-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.08
Rot. Bonds7

About methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate

methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate (PubChem CID 135304376) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
PubChem CID135304376
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Namemethyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(C)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20BrNO5/c1-13(28-18-10-9-14(22)12-17(18)21(26)27-2)6-5-11-23-19(24)15-7-3-4-8-16(15)20(23)25/h3-4,7-10,12-13H,5-6,11H2,1-2H3
InChIKeyWHZRWLGUARDXQO-UHFFFAOYSA-N
XLogP4.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate with MolForge

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Related Compounds

methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate
CID 135304382
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
CID 108889777
methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate
CID 11743370
methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938521
2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione
CID 67496401
methyl 2-(4-aminopentoxy)-5-bromobenzoate
CID 135304284
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate
CID 10479894
methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate
CID 170921437
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate?
The IUPAC name of methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate (CID 135304376) is methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate?
The canonical SMILES for methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate is COC(=O)c1cc(Br)ccc1OC(C)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate?
The InChIKey is WHZRWLGUARDXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-13(28-18-10-9-14(22)12-17(18)21(26)27-2)6-5-11-23-19(24)15-7-3-4-8-16(15)20(23)25/h3-4,7-10,12-13H,5-6,11H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate?
methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate has a molecular weight of 446.30 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate is sourced from PubChem (CID 135304376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).