4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide

C28H20Br2N2O4 — CID 4015913

IUPAC4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1N(CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H20Br2N2O4/c1-36-24-8-3-2-7-23(24)31(26(33)17-9-11-18(29)12-10-17)15-16-32-27(34)20-6-4-5-19-22(30)14-13-21(25(19)20)28(32)35/h2-14H,15-16H2,1H3
InChIKeyAQRWESGEYBPUPE-UHFFFAOYSA-N
MW608.29 g/mol
LogP6.32
Rot. Bonds6

About 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide

4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide (PubChem CID 4015913) has the molecular formula C28H20Br2N2O4 and a molecular weight of 608.29 g/mol. Its IUPAC name is 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide
PubChem CID4015913
Molecular FormulaC28H20Br2N2O4
Molecular Weight608.29 g/mol
Exact Mass605.98
IUPAC Name4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1N(CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H20Br2N2O4/c1-36-24-8-3-2-7-23(24)31(26(33)17-9-11-18(29)12-10-17)15-16-32-27(34)20-6-4-5-19-22(30)14-13-21(25(19)20)28(32)35/h2-14H,15-16H2,1H3
InChIKeyAQRWESGEYBPUPE-UHFFFAOYSA-N
XLogP6.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.29
LogP ≤ 56.32
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

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-fluoro-N-(2-methoxyphenyl)benzamide
CID 4682355
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 4003371
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide
CID 3959956
4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide
CID 4528912
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide
CID 3946893
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 4036482
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide
CID 5021470
3-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(3-methoxyphenyl)benzamide
CID 2342210
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide
CID 3930711
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyphenyl)acetamide
CID 1039641

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide (CID 4015913) is 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide is COc1ccccc1N(CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide?
The InChIKey is AQRWESGEYBPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2N2O4/c1-36-24-8-3-2-7-23(24)31(26(33)17-9-11-18(29)12-10-17)15-16-32-27(34)20-6-4-5-19-22(30)14-13-21(25(19)20)28(32)35/h2-14H,15-16H2,1H3.
What are the key properties of 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide?
4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide has a molecular weight of 608.29 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 4015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).