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

C77H81N3O18 — CID 159712833

IUPAC2-(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
SMILESC=C(C)C(=O)OCCOc1ccc2c3c(ccc(C(=O)c4ccccc4)c13)C(=O)N(CC)C2=O.C=C(C)C(=O)OCCOc1ccc2c3c(ccc(OCCOC(=O)C(=C)C)c13)C(=O)N(CC)C2=O.CCCCCCCCOc1ccc2c3c(ccc(OC)c13)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C27H23NO6.C26H27NO8.C24H31NO4/c1-4-28-25(30)19-11-10-18(24(29)17-8-6-5-7-9-17)23-21(13-12-20(22(19)23)26(28)31)33-14-15-34-27(32)16(2)3;1-6-27-23(28)17-7-9-19(32-11-13-34-25(30)15(2)3)22-20(10-8-18(21(17)22)24(27)29)33-12-14-35-26(31)16(4)5;1-5-6-7-8-9-10-15-29-20-14-12-18-21-17(11-13-19(28-4)22(20)21)23(26)25(16(2)3)24(18)27/h5-13H,2,4,14-15H2,1,3H3;7-10H,2,4,6,11-14H2,1,3,5H3;11-14,16H,5-10,15H2,1-4H3
InChIKeyMZBDRHUQHXRPEH-UHFFFAOYSA-N
MW1336.50 g/mol
LogP13.23
Rot. Bonds29

About 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

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 (PubChem CID 159712833) has the molecular formula C77H81N3O18 and a molecular weight of 1336.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159712833
Molecular FormulaC77H81N3O18
Molecular Weight1336.50 g/mol
Exact Mass1335.55
IUPAC Name2-(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
SMILESC=C(C)C(=O)OCCOc1ccc2c3c(ccc(C(=O)c4ccccc4)c13)C(=O)N(CC)C2=O.C=C(C)C(=O)OCCOc1ccc2c3c(ccc(OCCOC(=O)C(=C)C)c13)C(=O)N(CC)C2=O.CCCCCCCCOc1ccc2c3c(ccc(OC)c13)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C27H23NO6.C26H27NO8.C24H31NO4/c1-4-28-25(30)19-11-10-18(24(29)17-8-6-5-7-9-17)23-21(13-12-20(22(19)23)26(28)31)33-14-15-34-27(32)16(2)3;1-6-27-23(28)17-7-9-19(32-11-13-34-25(30)15(2)3)22-20(10-8-18(21(17)22)24(27)29)33-12-14-35-26(31)16(4)5;1-5-6-7-8-9-10-15-29-20-14-12-18-21-17(11-13-19(28-4)22(20)21)23(26)25(16(2)3)24(18)27/h5-13H,2,4,14-15H2,1,3H3;7-10H,2,4,6,11-14H2,1,3,5H3;11-14,16H,5-10,15H2,1-4H3
InChIKeyMZBDRHUQHXRPEH-UHFFFAOYSA-N
XLogP13.23
TPSA254.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.50
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
CID 137492157
2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 137492140
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
CID 141385428
2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
CID 137492223
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate
CID 135234468
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
CID 169082393
3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate
CID 177252915
dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate
CID 167041861

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOc1ccc2c3c(ccc(C(=O)c4ccccc4)c13)C(=O)N(CC)C2=O.C=C(C)C(=O)OCCOc1ccc2c3c(ccc(OCCOC(=O)C(=C)C)c13)C(=O)N(CC)C2=O.CCCCCCCCOc1ccc2c3c(ccc(OC)c13)C(=O)N(C(C)C)C2=O.
What is the InChIKey of 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?
The InChIKey is MZBDRHUQHXRPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6.C26H27NO8.C24H31NO4/c1-4-28-25(30)19-11-10-18(24(29)17-8-6-5-7-9-17)23-21(13-12-20(22(19)23)26(28)31)33-14-15-34-27(32)16(2)3;1-6-27-23(28)17-7-9-19(32-11-13-34-25(30)15(2)3)22-20(10-8-18(21(17)22)24(27)29)33-12-14-35-26(31)16(4)5;1-5-6-7-8-9-10-15-29-20-14-12-18-21-17(11-13-19(28-4)22(20)21)23(26)25(16(2)3)24(18)27/h5-13H,2,4,14-15H2,1,3H3;7-10H,2,4,6,11-14H2,1,3,5H3;11-14,16H,5-10,15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1336.50 g/mol, XLogP of 13.23, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159712833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).