5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine

C30H37NO2 — CID 70263561

IUPAC5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine
SMILESC=CCOc1ccc(-c2ccc3cc(C=CCCCC(C)OCCCCC)ccc3c2)cn1
InChIInChI=1S/C30H37NO2/c1-4-6-10-20-32-24(3)11-8-7-9-12-25-13-14-27-22-28(16-15-26(27)21-25)29-17-18-30(31-23-29)33-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3
InChIKeyWJJKRSXFCGTPFF-UHFFFAOYSA-N
MW443.63 g/mol
LogP8.25
Rot. Bonds14

About 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine

5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine (PubChem CID 70263561) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine.

Molecular Properties

Compound Name5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine
PubChem CID70263561
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine
SMILESC=CCOc1ccc(-c2ccc3cc(C=CCCCC(C)OCCCCC)ccc3c2)cn1
InChIInChI=1S/C30H37NO2/c1-4-6-10-20-32-24(3)11-8-7-9-12-25-13-14-27-22-28(16-15-26(27)21-25)29-17-18-30(31-23-29)33-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3
InChIKeyWJJKRSXFCGTPFF-UHFFFAOYSA-N
XLogP8.25
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine?
The IUPAC name of 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine (CID 70263561) is 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine.
What is the SMILES notation for 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine?
The canonical SMILES for 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine is C=CCOc1ccc(-c2ccc3cc(C=CCCCC(C)OCCCCC)ccc3c2)cn1.
What is the InChIKey of 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine?
The InChIKey is WJJKRSXFCGTPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2/c1-4-6-10-20-32-24(3)11-8-7-9-12-25-13-14-27-22-28(16-15-26(27)21-25)29-17-18-30(31-23-29)33-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3.
What are the key properties of 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine?
5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine has a molecular weight of 443.63 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(6-pentoxyhept-1-enyl)naphthalen-2-yl]-2-prop-2-enoxypyridine is sourced from PubChem (CID 70263561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).