4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol

C32H32N2O4 — CID 100930714

IUPAC4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol
SMILESOCCCCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OCCCCO)cc5)nc4c3n2)cc1
InChIInChI=1S/C32H32N2O4/c35-19-1-3-21-37-27-13-7-23(8-14-27)29-17-11-25-5-6-26-12-18-30(34-32(26)31(25)33-29)24-9-15-28(16-10-24)38-22-4-2-20-36/h5-18,35-36H,1-4,19-22H2
InChIKeyOXTNFKFTKFNPJY-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.42
Rot. Bonds12

About 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol

4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol (PubChem CID 100930714) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol
PubChem CID100930714
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol
SMILESOCCCCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OCCCCO)cc5)nc4c3n2)cc1
InChIInChI=1S/C32H32N2O4/c35-19-1-3-21-37-27-13-7-23(8-14-27)29-17-11-25-5-6-26-12-18-30(34-32(26)31(25)33-29)24-9-15-28(16-10-24)38-22-4-2-20-36/h5-18,35-36H,1-4,19-22H2
InChIKeyOXTNFKFTKFNPJY-UHFFFAOYSA-N
XLogP6.42
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol
CID 102331818
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline
CID 58954181
4-[6-(2-hydroxyethoxy)naphthalen-2-yl]oxybutan-1-ol
CID 138483629
6-(4-pyridin-4-ylphenoxy)hexan-1-ol
CID 67931707
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
6-(4-iodophenoxy)hexan-1-ol
CID 58609394
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
CID 10865412
8-[6-(4-methylphenyl)naphthalen-2-yl]oxyoctan-1-ol
CID 142809566

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol?
The IUPAC name of 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol (CID 100930714) is 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol.
What is the SMILES notation for 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol?
The canonical SMILES for 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol is OCCCCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OCCCCO)cc5)nc4c3n2)cc1.
What is the InChIKey of 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol?
The InChIKey is OXTNFKFTKFNPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c35-19-1-3-21-37-27-13-7-23(8-14-27)29-17-11-25-5-6-26-12-18-30(34-32(26)31(25)33-29)24-9-15-28(16-10-24)38-22-4-2-20-36/h5-18,35-36H,1-4,19-22H2.
What are the key properties of 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol?
4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol has a molecular weight of 508.62 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol is sourced from PubChem (CID 100930714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).