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

C38H32F13NO5 — CID 102402873

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
InChIInChI=1S/C38H32F13NO5/c1-2-3-4-5-16-56-24-11-9-23-21-25(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/h6-14,20-21H,2-5,15-19H2,1H3
InChIKeyQIQQKKGFFIRYKU-UHFFFAOYSA-N
MW829.65 g/mol
LogP10.84
Rot. Bonds18

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 102402873) has the molecular formula C38H32F13NO5 and a molecular weight of 829.65 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 CID102402873
Molecular FormulaC38H32F13NO5
Molecular Weight829.65 g/mol
Exact Mass829.21
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
InChIInChI=1S/C38H32F13NO5/c1-2-3-4-5-16-56-24-11-9-23-21-25(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/h6-14,20-21H,2-5,15-19H2,1H3
InChIKeyQIQQKKGFFIRYKU-UHFFFAOYSA-N
XLogP10.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.65
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2'-(Dimethylamino)ethyl)-1,2-dihydro-7-ethoxydibenz(de,h)isoquinoline-1,3-dione
CID 10522660
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
4-(6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)naphthalen-2-yl)-N,N-dimethylbenzamide
CID 11540768
1H-Xantheno(2,1,9-def)isoquinoline-1,3(2H)-dione, 2-(2-hydroxypropyl)-9-methoxy-
CID 21156136
2-(3,4-dimethoxyphenethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2906466
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
[3-[[4-(1,1-Dimethylethoxy)phenoxy]methyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-naphthalenylmethanone
CID 60168097

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 102402873) 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.
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 QIQQKKGFFIRYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F13NO5/c1-2-3-4-5-16-56-24-11-9-23-21-25(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/h6-14,20-21H,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 829.65 g/mol, XLogP of 10.84, 18 rotatable bonds, 0 hydrogen bond donors, and 5 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 102402873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).