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

C28H20BrClN2O4 — CID 3959956

IUPACN-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(CCN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H20BrClN2O4/c1-36-20-11-9-19(10-12-20)31(26(33)17-5-7-18(30)8-6-17)15-16-32-27(34)22-4-2-3-21-24(29)14-13-23(25(21)22)28(32)35/h2-14H,15-16H2,1H3
InChIKeyHGKMZXAZRWKKLE-UHFFFAOYSA-N
MW563.84 g/mol
LogP6.21
Rot. Bonds6

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

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide (PubChem CID 3959956) has the molecular formula C28H20BrClN2O4 and a molecular weight of 563.84 g/mol. Its IUPAC name is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide
PubChem CID3959956
Molecular FormulaC28H20BrClN2O4
Molecular Weight563.84 g/mol
Exact Mass562.03
IUPAC NameN-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(CCN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H20BrClN2O4/c1-36-20-11-9-19(10-12-20)31(26(33)17-5-7-18(30)8-6-17)15-16-32-27(34)22-4-2-3-21-24(29)14-13-23(25(21)22)28(32)35/h2-14H,15-16H2,1H3
InChIKeyHGKMZXAZRWKKLE-UHFFFAOYSA-N
XLogP6.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.84
LogP ≤ 56.21
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

4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide
CID 4015913
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide
CID 3946893
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-methoxybenzamide
CID 2582016
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 4013315
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-(3-methylphenyl)propanamide
CID 5021470
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]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide
CID 3930711
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 4003371
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide
CID 4042297
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide?
The IUPAC name of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide (CID 3959956) is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide is COc1ccc(N(CCN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide?
The InChIKey is HGKMZXAZRWKKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrClN2O4/c1-36-20-11-9-19(10-12-20)31(26(33)17-5-7-18(30)8-6-17)15-16-32-27(34)22-4-2-3-21-24(29)14-13-23(25(21)22)28(32)35/h2-14H,15-16H2,1H3.
What are the key properties of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide?
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide has a molecular weight of 563.84 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-chloro-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 3959956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).