3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile

C40H32N2O4 — CID 164763709

IUPAC3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile
SMILESCOCCOc1ccc2cc(-c3cccc(C#N)c3)ccc2c1-c1c(OCCOC)ccc2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C40H32N2O4/c1-43-17-19-45-37-15-11-33-23-31(29-7-3-5-27(21-29)25-41)9-13-35(33)39(37)40-36-14-10-32(30-8-4-6-28(22-30)26-42)24-34(36)12-16-38(40)46-20-18-44-2/h3-16,21-24H,17-20H2,1-2H3
InChIKeyCJVNTNLVXGJLQY-UHFFFAOYSA-N
MW604.71 g/mol
LogP8.79
Rot. Bonds11

About 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile

3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile (PubChem CID 164763709) has the molecular formula C40H32N2O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile
PubChem CID164763709
Molecular FormulaC40H32N2O4
Molecular Weight604.71 g/mol
Exact Mass604.24
IUPAC Name3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile
SMILESCOCCOc1ccc2cc(-c3cccc(C#N)c3)ccc2c1-c1c(OCCOC)ccc2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C40H32N2O4/c1-43-17-19-45-37-15-11-33-23-31(29-7-3-5-27(21-29)25-41)9-13-35(33)39(37)40-36-14-10-32(30-8-4-6-28(22-30)26-42)24-34(36)12-16-38(40)46-20-18-44-2/h3-16,21-24H,17-20H2,1-2H3
InChIKeyCJVNTNLVXGJLQY-UHFFFAOYSA-N
XLogP8.79
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile;4-[5-[6-dibenzofuran-4-yl-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]dibenzofuran;4-[5-[6-dibenzothiophen-4-yl-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]dibenzothiophene
CID 165088120
2-[1-[2-(2-methoxyethoxy)-6-naphthalen-1-ylnaphthalen-1-yl]-6-naphthalen-1-ylnaphthalen-2-yl]oxyethyl acetate;2-[1-[2-(2-methoxyethoxy)-6-naphthalen-2-ylnaphthalen-1-yl]-6-naphthalen-2-ylnaphthalen-2-yl]oxyethyl acetate;2-[1-[2-(2-methoxyethoxy)-6-phenylnaphthalen-1-yl]-6-phenylnaphthalen-2-yl]oxyethyl acetate
CID 158566083
2-[1-[2-(2-methoxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 144623852
5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol
CID 155635706
3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane
CID 154692170
3-(3-methoxyphenyl)benzonitrile
CID 4189594
2-(2-methoxyethoxy)-6-phenylnaphthalene
CID 139902348
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene
CID 139199177

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile (CID 164763709) is 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile is COCCOc1ccc2cc(-c3cccc(C#N)c3)ccc2c1-c1c(OCCOC)ccc2cc(-c3cccc(C#N)c3)ccc12.
What is the InChIKey of 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile?
The InChIKey is CJVNTNLVXGJLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O4/c1-43-17-19-45-37-15-11-33-23-31(29-7-3-5-27(21-29)25-41)9-13-35(33)39(37)40-36-14-10-32(30-8-4-6-28(22-30)26-42)24-34(36)12-16-38(40)46-20-18-44-2/h3-16,21-24H,17-20H2,1-2H3.
What are the key properties of 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile?
3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile has a molecular weight of 604.71 g/mol, XLogP of 8.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 164763709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).