methyl 4-(4,10-dibromoperylen-3-yl)butanoate

C25H18Br2O2 — CID 166661247

IUPACmethyl 4-(4,10-dibromoperylen-3-yl)butanoate
SMILESCOC(=O)CCCc1ccc2c3ccc(Br)c4cccc(c5ccc(Br)c1c52)c43
InChIInChI=1S/C25H18Br2O2/c1-29-22(28)7-2-4-14-8-9-17-16-10-12-20(26)19-6-3-5-15(24(16)19)18-11-13-21(27)23(14)25(17)18/h3,5-6,8-13H,2,4,7H2,1H3
InChIKeyHIKOZNABWIDHFX-UHFFFAOYSA-N
MW510.23 g/mol
LogP7.76
Rot. Bonds4

About methyl 4-(4,10-dibromoperylen-3-yl)butanoate

methyl 4-(4,10-dibromoperylen-3-yl)butanoate (PubChem CID 166661247) has the molecular formula C25H18Br2O2 and a molecular weight of 510.23 g/mol. Its IUPAC name is methyl 4-(4,10-dibromoperylen-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,10-dibromoperylen-3-yl)butanoate
PubChem CID166661247
Molecular FormulaC25H18Br2O2
Molecular Weight510.23 g/mol
Exact Mass507.97
IUPAC Namemethyl 4-(4,10-dibromoperylen-3-yl)butanoate
SMILESCOC(=O)CCCc1ccc2c3ccc(Br)c4cccc(c5ccc(Br)c1c52)c43
InChIInChI=1S/C25H18Br2O2/c1-29-22(28)7-2-4-14-8-9-17-16-10-12-20(26)19-6-3-5-15(24(16)19)18-11-13-21(27)23(14)25(17)18/h3,5-6,8-13H,2,4,7H2,1H3
InChIKeyHIKOZNABWIDHFX-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.23
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(9,10-dibromoperylen-3-yl)butanoate
CID 155206199
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
CID 156857041
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
3,10-dibromoperylene
CID 11090875
methyl 8-oxo-8-perylen-3-yloctanoate
CID 86605550
1-bromo-4,5-dioctylnaphthalene
CID 174490100
methyl 4-(2-hydroxy-3-iodophenyl)butanoate
CID 155290713
methyl 4-(3,4-dimethoxy-2-methylphenyl)butanoate
CID 15428438
methyl 4-(1-hydroxyindol-3-yl)butanoate
CID 10900530
methyl 4-(1,2-dicyanoperylen-3-yl)butanoate
CID 155195571
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 4-(4-methoxy-2,3-dimethylphenyl)butanoate
CID 98784005

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,10-dibromoperylen-3-yl)butanoate?
The IUPAC name of methyl 4-(4,10-dibromoperylen-3-yl)butanoate (CID 166661247) is methyl 4-(4,10-dibromoperylen-3-yl)butanoate.
What is the SMILES notation for methyl 4-(4,10-dibromoperylen-3-yl)butanoate?
The canonical SMILES for methyl 4-(4,10-dibromoperylen-3-yl)butanoate is COC(=O)CCCc1ccc2c3ccc(Br)c4cccc(c5ccc(Br)c1c52)c43.
What is the InChIKey of methyl 4-(4,10-dibromoperylen-3-yl)butanoate?
The InChIKey is HIKOZNABWIDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2O2/c1-29-22(28)7-2-4-14-8-9-17-16-10-12-20(26)19-6-3-5-15(24(16)19)18-11-13-21(27)23(14)25(17)18/h3,5-6,8-13H,2,4,7H2,1H3.
What are the key properties of methyl 4-(4,10-dibromoperylen-3-yl)butanoate?
methyl 4-(4,10-dibromoperylen-3-yl)butanoate has a molecular weight of 510.23 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,10-dibromoperylen-3-yl)butanoate is sourced from PubChem (CID 166661247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).