bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline

C40H48N2O8 — CID 157366588

IUPACbis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline
SMILESCCOCCOCCOc1ccc(C(C)=O)cc1.CCOCCOCCOc1ccc(C(C)=O)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C14H20O4.C12H8N2/c2*1-3-16-8-9-17-10-11-18-14-6-4-13(5-7-14)12(2)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h2*4-7H,3,8-11H2,1-2H3;1-8H
InChIKeyBJGGRPQZKCXQFD-UHFFFAOYSA-N
MW684.83 g/mol
LogP7.43
Rot. Bonds18

About bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline

bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline (PubChem CID 157366588) has the molecular formula C40H48N2O8 and a molecular weight of 684.83 g/mol. Its IUPAC name is bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline.

Molecular Properties

Compound Namebis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline
PubChem CID157366588
Molecular FormulaC40H48N2O8
Molecular Weight684.83 g/mol
Exact Mass684.34
IUPAC Namebis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline
SMILESCCOCCOCCOc1ccc(C(C)=O)cc1.CCOCCOCCOc1ccc(C(C)=O)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C14H20O4.C12H8N2/c2*1-3-16-8-9-17-10-11-18-14-6-4-13(5-7-14)12(2)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h2*4-7H,3,8-11H2,1-2H3;1-8H
InChIKeyBJGGRPQZKCXQFD-UHFFFAOYSA-N
XLogP7.43
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Quinoline derivative 3
CID 89554768
1-(4-Methylphenyl)-2-(3-quinoxalin-2-ylphenoxy)ethanone
CID 1979873
4-propan-2-yloxy-N-quinolin-8-ylbenzamide
CID 836753
4-methoxy-N-(3-quinoxalin-2-ylphenyl)benzamide
CID 1217750
(4-Ethoxyphenyl)[4-(4-ethylpiperazin-1-yl)quinolin-3-yl]methanone
CID 7183668
(4-Methoxy-3,5-dimethylphenyl)[1-(5-quinoxalinylmethyl)-3-piperidinyl]methanone
CID 16191484
1-(4-Methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide
CID 21204392
N-[3-(8-aminoquinolin-4-yl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76328025
N-[3-(8-aminoquinolin-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76331698
N-[3-(8-acetamidoquinolin-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76331700
N-[3-(8-acetamidoquinolin-4-yl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76335290
4-ethoxy-N-quinolin-8-ylbenzamide
CID 836589

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline?
The IUPAC name of bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline (CID 157366588) is bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline.
What is the SMILES notation for bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline?
The canonical SMILES for bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline is CCOCCOCCOc1ccc(C(C)=O)cc1.CCOCCOCCOc1ccc(C(C)=O)cc1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline?
The InChIKey is BJGGRPQZKCXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O4.C12H8N2/c2*1-3-16-8-9-17-10-11-18-14-6-4-13(5-7-14)12(2)15;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h2*4-7H,3,8-11H2,1-2H3;1-8H.
What are the key properties of bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline?
bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline has a molecular weight of 684.83 g/mol, XLogP of 7.43, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]ethanone);1,10-phenanthroline is sourced from PubChem (CID 157366588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).