butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane

C25H39NO2 — CID 143257764

IUPACbutane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane
SMILESCCC.CCCC.CCCc1ccc(Oc2ccc(C=O)cn2)cc1CCC
InChIInChI=1S/C18H21NO2.C4H10.C3H8/c1-3-5-15-8-9-17(11-16(15)6-4-2)21-18-10-7-14(13-20)12-19-18;1-3-4-2;1-3-2/h7-13H,3-6H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyZKMADZIPDVPPAS-UHFFFAOYSA-N
MW385.59 g/mol
LogP7.81
Rot. Bonds8

About butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane

butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane (PubChem CID 143257764) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane.

Molecular Properties

Compound Namebutane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane
PubChem CID143257764
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Namebutane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane
SMILESCCC.CCCC.CCCc1ccc(Oc2ccc(C=O)cn2)cc1CCC
InChIInChI=1S/C18H21NO2.C4H10.C3H8/c1-3-5-15-8-9-17(11-16(15)6-4-2)21-18-10-7-14(13-20)12-19-18;1-3-4-2;1-3-2/h7-13H,3-6H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyZKMADZIPDVPPAS-UHFFFAOYSA-N
XLogP7.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane?
The IUPAC name of butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane (CID 143257764) is butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane.
What is the SMILES notation for butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane?
The canonical SMILES for butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane is CCC.CCCC.CCCc1ccc(Oc2ccc(C=O)cn2)cc1CCC.
What is the InChIKey of butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane?
The InChIKey is ZKMADZIPDVPPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.C4H10.C3H8/c1-3-5-15-8-9-17(11-16(15)6-4-2)21-18-10-7-14(13-20)12-19-18;1-3-4-2;1-3-2/h7-13H,3-6H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3.
What are the key properties of butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane?
butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane has a molecular weight of 385.59 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;6-(3,4-dipropylphenoxy)pyridine-3-carbaldehyde;propane is sourced from PubChem (CID 143257764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).