2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate

C39H46N2O10 — CID 101344199

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate
SMILESCOCCOCCOCCOC(=O)c1cccc(C#Cc2cc(N(C)C)cc(C#Cc3cccc(C(=O)OCCOCCOCCOC)c3)n2)c1
InChIInChI=1S/C39H46N2O10/c1-41(2)37-29-35(13-11-31-7-5-9-33(27-31)38(42)50-25-23-48-21-19-46-17-15-44-3)40-36(30-37)14-12-32-8-6-10-34(28-32)39(43)51-26-24-49-22-20-47-18-16-45-4/h5-10,27-30H,15-26H2,1-4H3
InChIKeyCNIJMIRBXSZHBI-UHFFFAOYSA-N
MW702.80 g/mol
LogP3.62
Rot. Bonds21

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate (PubChem CID 101344199) has the molecular formula C39H46N2O10 and a molecular weight of 702.80 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate
PubChem CID101344199
Molecular FormulaC39H46N2O10
Molecular Weight702.80 g/mol
Exact Mass702.32
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate
SMILESCOCCOCCOCCOC(=O)c1cccc(C#Cc2cc(N(C)C)cc(C#Cc3cccc(C(=O)OCCOCCOCCOC)c3)n2)c1
InChIInChI=1S/C39H46N2O10/c1-41(2)37-29-35(13-11-31-7-5-9-33(27-31)38(42)50-25-23-48-21-19-46-17-15-44-3)40-36(30-37)14-12-32-8-6-10-34(28-32)39(43)51-26-24-49-22-20-47-18-16-45-4/h5-10,27-30H,15-26H2,1-4H3
InChIKeyCNIJMIRBXSZHBI-UHFFFAOYSA-N
XLogP3.62
TPSA124.11 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 102463340
2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
CID 107019065
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
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2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
2-phenylethyl 3-(dimethylamino)benzoate
CID 68590788
2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate
CID 158535628
2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate
CID 2352182
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-(dimethylamino)benzoate
CID 174814731
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate (CID 101344199) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate is COCCOCCOCCOC(=O)c1cccc(C#Cc2cc(N(C)C)cc(C#Cc3cccc(C(=O)OCCOCCOCCOC)c3)n2)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate?
The InChIKey is CNIJMIRBXSZHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O10/c1-41(2)37-29-35(13-11-31-7-5-9-33(27-31)38(42)50-25-23-48-21-19-46-17-15-44-3)40-36(30-37)14-12-32-8-6-10-34(28-32)39(43)51-26-24-49-22-20-47-18-16-45-4/h5-10,27-30H,15-26H2,1-4H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate has a molecular weight of 702.80 g/mol, XLogP of 3.62, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate is sourced from PubChem (CID 101344199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).