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

C22H30N2O2 — CID 57133446

IUPAC3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline
SMILESCCCCCCOc1ccc2c(n1)CCc1nc(OCCCC)ccc1-2
InChIInChI=1S/C22H30N2O2/c1-3-5-7-8-16-26-22-14-10-18-17-9-13-21(25-15-6-4-2)23-19(17)11-12-20(18)24-22/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyQOHXIDBDFIMZFJ-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.38
Rot. Bonds10

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

3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline (PubChem CID 57133446) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline.

Molecular Properties

Compound Name3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline
PubChem CID57133446
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline
SMILESCCCCCCOc1ccc2c(n1)CCc1nc(OCCCC)ccc1-2
InChIInChI=1S/C22H30N2O2/c1-3-5-7-8-16-26-22-14-10-18-17-9-13-21(25-15-6-4-2)23-19(17)11-12-20(18)24-22/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyQOHXIDBDFIMZFJ-UHFFFAOYSA-N
XLogP5.38
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.38
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-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-decoxy-8-undecoxy-4,7-phenanthroline
CID 21267174
3-nonoxy-8-octoxy-4,7-phenanthroline
CID 21267382
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-hexoxy-5,6-dihydro-4,7-phenanthroline?
The IUPAC name of 3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline (CID 57133446) is 3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline.
What is the SMILES notation for 3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline?
The canonical SMILES for 3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline is CCCCCCOc1ccc2c(n1)CCc1nc(OCCCC)ccc1-2.
What is the InChIKey of 3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline?
The InChIKey is QOHXIDBDFIMZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-3-5-7-8-16-26-22-14-10-18-17-9-13-21(25-15-6-4-2)23-19(17)11-12-20(18)24-22/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline?
3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline has a molecular weight of 354.49 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline is sourced from PubChem (CID 57133446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).