2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione

C76H64F26N2O10 — CID 139179896

IUPAC2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCOc1ccc2cc(OCCOCCN3C(=O)c4cccc5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c45)C3=O)ccc2c1.CCCCCCOc1ccc2cc(OCCOCCN3C(=O)c4cccc5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c45)C3=O)ccc2c1
InChIInChI=1S/2C38H32F13NO5/c2*1-2-3-4-5-16-56-24-11-9-23-21-25(12-10-22(23)20-24)57-19-18-55-17-15-52-31(53)27-8-6-7-26-29(14-13-28(30(26)27)32(52)54)33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)51/h2*6-14,20-21H,2-5,15-19H2,1H3
InChIKeyMETYALSMIFAGQM-UHFFFAOYSA-N
MW1659.30 g/mol
LogP21.68
Rot. Bonds36

About 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione

2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 139179896) has the molecular formula C76H64F26N2O10 and a molecular weight of 1659.30 g/mol. Its IUPAC name is 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione
PubChem CID139179896
Molecular FormulaC76H64F26N2O10
Molecular Weight1659.30 g/mol
Exact Mass1658.41
IUPAC Name2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCOc1ccc2cc(OCCOCCN3C(=O)c4cccc5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c45)C3=O)ccc2c1.CCCCCCOc1ccc2cc(OCCOCCN3C(=O)c4cccc5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c45)C3=O)ccc2c1
InChIInChI=1S/2C38H32F13NO5/c2*1-2-3-4-5-16-56-24-11-9-23-21-25(12-10-22(23)20-24)57-19-18-55-17-15-52-31(53)27-8-6-7-26-29(14-13-28(30(26)27)32(52)54)33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)51/h2*6-14,20-21H,2-5,15-19H2,1H3
InChIKeyMETYALSMIFAGQM-UHFFFAOYSA-N
XLogP21.68
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001659.30
LogP ≤ 521.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

Fvxapsutpgihsl-uhfffaoysa-
CID 10740054
15-[2-(Dimethylamino)ethyl]-10-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10090039
2,7-bis(6-(ethyl(2-methoxybenzyl)amino)hexyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
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2-[2-(3,4-Dimethoxy-phenyl)-ethyl]-6-(piperidine-1-carbonyl)-benzo[de]isoquinoline-1,3-dione
CID 3653164
Udhzliwnsduwdk-uhfffaoysa-
CID 11793938
(4-Methoxypiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11603948
(4-Methylpiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11610910
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(morpholino)methanone
CID 44249906
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(4-methoxypiperidin-1-yl)methanone
CID 45269440
(6-(1-Isobutylpiperidin-4-yloxy)naphthalen-2-yl)(4-methylpiperidin-1-yl)methanone
CID 45271971
[3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685794
naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70687919

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione (CID 139179896) is 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione is CCCCCCOc1ccc2cc(OCCOCCN3C(=O)c4cccc5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c45)C3=O)ccc2c1.CCCCCCOc1ccc2cc(OCCOCCN3C(=O)c4cccc5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c45)C3=O)ccc2c1.
What is the InChIKey of 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is METYALSMIFAGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H32F13NO5/c2*1-2-3-4-5-16-56-24-11-9-23-21-25(12-10-22(23)20-24)57-19-18-55-17-15-52-31(53)27-8-6-7-26-29(14-13-28(30(26)27)32(52)54)33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)51/h2*6-14,20-21H,2-5,15-19H2,1H3.
What are the key properties of 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione?
2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 1659.30 g/mol, XLogP of 21.68, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6-hexoxynaphthalen-2-yl)oxyethoxy]ethyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 139179896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).