3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline

C26H38N2O2 — CID 57068424

IUPAC3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline
SMILESCCCCCCCCCCOc1ccc2c(n1)CCc1nc(OCCCC)ccc1-2
InChIInChI=1S/C26H38N2O2/c1-3-5-7-8-9-10-11-12-20-30-26-18-14-22-21-13-17-25(29-19-6-4-2)27-23(21)15-16-24(22)28-26/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyHVVRJWWXBPPOKU-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.94
Rot. Bonds14

About 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline

3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline (PubChem CID 57068424) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline.

Molecular Properties

Compound Name3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline
PubChem CID57068424
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline
SMILESCCCCCCCCCCOc1ccc2c(n1)CCc1nc(OCCCC)ccc1-2
InChIInChI=1S/C26H38N2O2/c1-3-5-7-8-9-10-11-12-20-30-26-18-14-22-21-13-17-25(29-19-6-4-2)27-23(21)15-16-24(22)28-26/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyHVVRJWWXBPPOKU-UHFFFAOYSA-N
XLogP6.94
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.94
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-hexoxy-5,6-dihydro-4,7-phenanthroline
CID 57133446
3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline
CID 57258653
8-decoxy-3-heptoxy-5,6-dihydrobenzo[f]quinoline
CID 57286195
7-fluoro-8-heptoxy-3-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57165176
7-fluoro-3-heptoxy-8-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57174926
2-butoxy-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 90683110
3-nonoxy-8-octoxy-4,7-phenanthroline
CID 21267382
3-decoxy-8-undecoxy-4,7-phenanthroline
CID 21267174
2,6-dibutoxypyridine
CID 67437244
(5R)-2-butoxy-5,6,7,8-tetrahydroquinolin-5-amine
CID 70962707
3-ethoxy-5,6,7,8,9,10-hexahydrobenzo[f]quinoline
CID 142886500
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline?
The IUPAC name of 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline (CID 57068424) is 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline.
What is the SMILES notation for 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline?
The canonical SMILES for 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline is CCCCCCCCCCOc1ccc2c(n1)CCc1nc(OCCCC)ccc1-2.
What is the InChIKey of 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline?
The InChIKey is HVVRJWWXBPPOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-3-5-7-8-9-10-11-12-20-30-26-18-14-22-21-13-17-25(29-19-6-4-2)27-23(21)15-16-24(22)28-26/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline?
3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline has a molecular weight of 410.60 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline is sourced from PubChem (CID 57068424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).