methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate

C23H18BrNO4 — CID 156857041

IUPACmethyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1
InChIInChI=1S/C23H18BrNO4/c1-29-20(26)7-2-4-14-8-10-15(11-9-14)25-22(27)17-6-3-5-16-19(24)13-12-18(21(16)17)23(25)28/h3,5-6,8-13H,2,4,7H2,1H3
InChIKeyFHQCOBNJWGYMMH-UHFFFAOYSA-N
MW452.30 g/mol
LogP4.90
Rot. Bonds5

About methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate

methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate (PubChem CID 156857041) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
PubChem CID156857041
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Namemethyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1
InChIInChI=1S/C23H18BrNO4/c1-29-20(26)7-2-4-14-8-10-15(11-9-14)25-22(27)17-6-3-5-16-19(24)13-12-18(21(16)17)23(25)28/h3,5-6,8-13H,2,4,7H2,1H3
InChIKeyFHQCOBNJWGYMMH-UHFFFAOYSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
CID 165369593
methyl 4-(4,10-dibromoperylen-3-yl)butanoate
CID 166661247
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151
11,22-dibromo-7,18-bis(4-hexylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 118879624
potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
CID 166748326
6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1221078
methyl 4-(9,10-dibromoperylen-3-yl)butanoate
CID 155206199
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate (CID 156857041) is methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate is COC(=O)CCCc1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1.
What is the InChIKey of methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate?
The InChIKey is FHQCOBNJWGYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-29-20(26)7-2-4-14-8-10-15(11-9-14)25-22(27)17-6-3-5-16-19(24)13-12-18(21(16)17)23(25)28/h3,5-6,8-13H,2,4,7H2,1H3.
What are the key properties of methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate?
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate has a molecular weight of 452.30 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate is sourced from PubChem (CID 156857041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).