6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione

C40H45NO3 — CID 102221338

IUPAC6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCOc1ccc(C#Cc2ccc3c4c(cccc24)C(=O)N(CCCCCCCC)C3=O)c2ccccc12
InChIInChI=1S/C40H45NO3/c1-3-5-7-9-11-15-28-41-39(42)35-21-17-20-33-31(24-26-36(38(33)35)40(41)43)23-22-30-25-27-37(34-19-14-13-18-32(30)34)44-29-16-12-10-8-6-4-2/h13-14,17-21,24-27H,3-12,15-16,28-29H2,1-2H3
InChIKeyPUDSGKMABQOYCF-UHFFFAOYSA-N
MW587.80 g/mol
LogP10.09
Rot. Bonds15

About 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione

6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione (PubChem CID 102221338) has the molecular formula C40H45NO3 and a molecular weight of 587.80 g/mol. Its IUPAC name is 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
PubChem CID102221338
Molecular FormulaC40H45NO3
Molecular Weight587.80 g/mol
Exact Mass587.34
IUPAC Name6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCOc1ccc(C#Cc2ccc3c4c(cccc24)C(=O)N(CCCCCCCC)C3=O)c2ccccc12
InChIInChI=1S/C40H45NO3/c1-3-5-7-9-11-15-28-41-39(42)35-21-17-20-33-31(24-26-36(38(33)35)40(41)43)23-22-30-25-27-37(34-19-14-13-18-32(30)34)44-29-16-12-10-8-6-4-2/h13-14,17-21,24-27H,3-12,15-16,28-29H2,1-2H3
InChIKeyPUDSGKMABQOYCF-UHFFFAOYSA-N
XLogP10.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione (CID 102221338) is 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione is CCCCCCCCOc1ccc(C#Cc2ccc3c4c(cccc24)C(=O)N(CCCCCCCC)C3=O)c2ccccc12.
What is the InChIKey of 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is PUDSGKMABQOYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45NO3/c1-3-5-7-9-11-15-28-41-39(42)35-21-17-20-33-31(24-26-36(38(33)35)40(41)43)23-22-30-25-27-37(34-19-14-13-18-32(30)34)44-29-16-12-10-8-6-4-2/h13-14,17-21,24-27H,3-12,15-16,28-29H2,1-2H3.
What are the key properties of 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione?
6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 587.80 g/mol, XLogP of 10.09, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102221338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).