2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate

C25H25NO8 — CID 137492140

IUPAC2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc2c3c(ccc(OC)c13)C(=O)N(CCOC(=O)C(=C)C)C2=O
InChIInChI=1S/C25H25NO8/c1-14(2)24(29)33-11-10-26-22(27)16-6-8-18(31-5)21-19(9-7-17(20(16)21)23(26)28)32-12-13-34-25(30)15(3)4/h6-9H,1,3,10-13H2,2,4-5H3
InChIKeyIXQLNSPKAJZURR-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.06
Rot. Bonds10

About 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate

2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate (PubChem CID 137492140) has the molecular formula C25H25NO8 and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
PubChem CID137492140
Molecular FormulaC25H25NO8
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Name2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc2c3c(ccc(OC)c13)C(=O)N(CCOC(=O)C(=C)C)C2=O
InChIInChI=1S/C25H25NO8/c1-14(2)24(29)33-11-10-26-22(27)16-6-8-18(31-5)21-19(9-7-17(20(16)21)23(26)28)32-12-13-34-25(30)15(3)4/h6-9H,1,3,10-13H2,2,4-5H3
InChIKeyIXQLNSPKAJZURR-UHFFFAOYSA-N
XLogP3.06
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
CID 137492157
2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
CID 137492494
2-(7-benzoyl-2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxyethyl 2-methylprop-2-enoate;2-[2-ethyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate;6-methoxy-7-octoxy-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione
CID 159712833
2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
CID 137492223
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 71554829
6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
CID 11662663
7-(2-hydroxyethyl)-12-methoxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
CID 132534945
2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione
CID 154951951
2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 163298238
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
CID 175430162
2-(3-aminopropyl)-6-(2-methoxyethoxy)benzo[de]isoquinoline-1,3-dione
CID 71661976

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate (CID 137492140) is 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc2c3c(ccc(OC)c13)C(=O)N(CCOC(=O)C(=C)C)C2=O.
What is the InChIKey of 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is IXQLNSPKAJZURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO8/c1-14(2)24(29)33-11-10-26-22(27)16-6-8-18(31-5)21-19(9-7-17(20(16)21)23(26)28)32-12-13-34-25(30)15(3)4/h6-9H,1,3,10-13H2,2,4-5H3.
What are the key properties of 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate?
2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 467.47 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 137492140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).