3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline

C27H40N2O2 — CID 57258653

IUPAC3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline
SMILESCCCCCCCCCOc1ccc2c(n1)CCc1nc(OCCCCCC)ccc1-2
InChIInChI=1S/C27H40N2O2/c1-3-5-7-9-10-11-13-21-31-27-19-15-23-22-14-18-26(30-20-12-8-6-4-2)28-24(22)16-17-25(23)29-27/h14-15,18-19H,3-13,16-17,20-21H2,1-2H3
InChIKeyHVCDMEWKBLYGEK-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.33
Rot. Bonds15

About 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline

3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline (PubChem CID 57258653) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline.

Molecular Properties

Compound Name3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline
PubChem CID57258653
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline
SMILESCCCCCCCCCOc1ccc2c(n1)CCc1nc(OCCCCCC)ccc1-2
InChIInChI=1S/C27H40N2O2/c1-3-5-7-9-10-11-13-21-31-27-19-15-23-22-14-18-26(30-20-12-8-6-4-2)28-24(22)16-17-25(23)29-27/h14-15,18-19H,3-13,16-17,20-21H2,1-2H3
InChIKeyHVCDMEWKBLYGEK-UHFFFAOYSA-N
XLogP7.33
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline
CID 57068424
3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline
CID 57133446
8-decoxy-3-heptoxy-5,6-dihydrobenzo[f]quinoline
CID 57286195
7-fluoro-3-heptoxy-8-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57174926
7-fluoro-8-heptoxy-3-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57165176
2-butoxy-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 90683110
3-decoxy-8-undecoxy-4,7-phenanthroline
CID 21267174
3-nonoxy-8-octoxy-4,7-phenanthroline
CID 21267382
3-ethoxy-5,6,7,8,9,10-hexahydrobenzo[f]quinoline
CID 142886500
6-hexoxy-2-propoxypyridin-3-amine
CID 43262487
2-methyl-6-pentoxypyridine
CID 165358855
2,6-dibutoxypyridine
CID 67437244

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline?
The IUPAC name of 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline (CID 57258653) is 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline.
What is the SMILES notation for 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline?
The canonical SMILES for 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline is CCCCCCCCCOc1ccc2c(n1)CCc1nc(OCCCCCC)ccc1-2.
What is the InChIKey of 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline?
The InChIKey is HVCDMEWKBLYGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-3-5-7-9-10-11-13-21-31-27-19-15-23-22-14-18-26(30-20-12-8-6-4-2)28-24(22)16-17-25(23)29-27/h14-15,18-19H,3-13,16-17,20-21H2,1-2H3.
What are the key properties of 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline?
3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline has a molecular weight of 424.63 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline is sourced from PubChem (CID 57258653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).