2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate

C24H19NO5 — CID 137492494

IUPAC2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1C(=O)c2cccc3c(Oc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C24H19NO5/c1-15(2)24(28)29-14-13-25-22(26)18-10-6-9-17-20(30-16-7-4-3-5-8-16)12-11-19(21(17)18)23(25)27/h3-12H,1,13-14H2,2H3
InChIKeyNLPZYJVDGFRBQW-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.35
Rot. Bonds6

About 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate

2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate (PubChem CID 137492494) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
PubChem CID137492494
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1C(=O)c2cccc3c(Oc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C24H19NO5/c1-15(2)24(28)29-14-13-25-22(26)18-10-6-9-17-20(30-16-7-4-3-5-8-16)12-11-19(21(17)18)23(25)27/h3-12H,1,13-14H2,2H3
InChIKeyNLPZYJVDGFRBQW-UHFFFAOYSA-N
XLogP4.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 71554829
2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 137492140
6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
CID 11662663
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
CID 102435555
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
2-[2-[[2-[11,14-bis(4-methylphenoxy)-18-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylamino]-2-oxoethyl]-6,8,17,19-tetraoxo-22,26-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetyl]amino]ethoxy]ethyl 2-methylprop-2-enoate
CID 166049996
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate
CID 58942707
2-(2-methoxyethyl)-6-propan-2-yloxybenzo[de]isoquinoline-1,3-dione
CID 59769093

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate (CID 137492494) is 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN1C(=O)c2cccc3c(Oc4ccccc4)ccc(c23)C1=O.
What is the InChIKey of 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is NLPZYJVDGFRBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c1-15(2)24(28)29-14-13-25-22(26)18-10-6-9-17-20(30-16-7-4-3-5-8-16)12-11-19(21(17)18)23(25)27/h3-12H,1,13-14H2,2H3.
What are the key properties of 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate?
2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 401.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 137492494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).