5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate

C33H50N2O9 — CID 159072867

IUPAC5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCCCCOCCOCCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCOCCOCCOCCCC)ccn2)c1
InChIInChI=1S/C33H50N2O9/c1-3-5-14-38-18-19-40-16-8-7-9-17-43-32(36)28-10-12-34-30(26-28)31-27-29(11-13-35-31)33(37)44-25-24-42-23-22-41-21-20-39-15-6-4-2/h10-13,26-27H,3-9,14-25H2,1-2H3
InChIKeyRHELUSLXMSDZDJ-UHFFFAOYSA-N
MW618.77 g/mol
LogP5.31
Rot. Bonds27

About 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate

5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 159072867) has the molecular formula C33H50N2O9 and a molecular weight of 618.77 g/mol. Its IUPAC name is 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
PubChem CID159072867
Molecular FormulaC33H50N2O9
Molecular Weight618.77 g/mol
Exact Mass618.35
IUPAC Name5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCCCCOCCOCCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCOCCOCCOCCCC)ccn2)c1
InChIInChI=1S/C33H50N2O9/c1-3-5-14-38-18-19-40-16-8-7-9-17-43-32(36)28-10-12-34-30(26-28)31-27-29(11-13-35-31)33(37)44-25-24-42-23-22-41-21-20-39-15-6-4-2/h10-13,26-27H,3-9,14-25H2,1-2H3
InChIKeyRHELUSLXMSDZDJ-UHFFFAOYSA-N
XLogP5.31
TPSA124.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate with MolForge

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Related Compounds

2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158719684
2-(4-hexoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158415577
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-methoxyethyl 2-[4-(2-methoxyethoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
CID 122383458
octyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325028
2-nonoxyethyl benzoate
CID 140608587
2-decoxyethyl 3-butylbenzoate
CID 140608717
hexyl 2-formylpyridine-4-carboxylate
CID 54083120
butyl 2-(dimethylamino)pyridine-4-carboxylate
CID 78968867
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
2-[4-(2-aminoethoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 70895468
nonyl pyridine-4-carboxylate
CID 531737

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (CID 159072867) is 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is CCCCOCCOCCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCOCCOCCOCCCC)ccn2)c1.
What is the InChIKey of 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is RHELUSLXMSDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O9/c1-3-5-14-38-18-19-40-16-8-7-9-17-43-32(36)28-10-12-34-30(26-28)31-27-29(11-13-35-31)33(37)44-25-24-42-23-22-41-21-20-39-15-6-4-2/h10-13,26-27H,3-9,14-25H2,1-2H3.
What are the key properties of 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 618.77 g/mol, XLogP of 5.31, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 159072867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).