9-(4-phenoxybutoxy)phenanthrene

C24H22O2 — CID 42631251

IUPAC9-(4-phenoxybutoxy)phenanthrene
SMILESc1ccc(OCCCCOc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C24H22O2/c1-2-11-20(12-3-1)25-16-8-9-17-26-24-18-19-10-4-5-13-21(19)22-14-6-7-15-23(22)24/h1-7,10-15,18H,8-9,16-17H2
InChIKeyADNMNYHGIWDTAY-UHFFFAOYSA-N
MW342.44 g/mol
LogP6.23
Rot. Bonds7

About 9-(4-phenoxybutoxy)phenanthrene

9-(4-phenoxybutoxy)phenanthrene (PubChem CID 42631251) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 9-(4-phenoxybutoxy)phenanthrene.

Molecular Properties

Compound Name9-(4-phenoxybutoxy)phenanthrene
PubChem CID42631251
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name9-(4-phenoxybutoxy)phenanthrene
SMILESc1ccc(OCCCCOc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C24H22O2/c1-2-11-20(12-3-1)25-16-8-9-17-26-24-18-19-10-4-5-13-21(19)22-14-6-7-15-23(22)24/h1-7,10-15,18H,8-9,16-17H2
InChIKeyADNMNYHGIWDTAY-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 9-(4-phenoxybutoxy)phenanthrene?
The IUPAC name of 9-(4-phenoxybutoxy)phenanthrene (CID 42631251) is 9-(4-phenoxybutoxy)phenanthrene.
What is the SMILES notation for 9-(4-phenoxybutoxy)phenanthrene?
The canonical SMILES for 9-(4-phenoxybutoxy)phenanthrene is c1ccc(OCCCCOc2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 9-(4-phenoxybutoxy)phenanthrene?
The InChIKey is ADNMNYHGIWDTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2/c1-2-11-20(12-3-1)25-16-8-9-17-26-24-18-19-10-4-5-13-21(19)22-14-6-7-15-23(22)24/h1-7,10-15,18H,8-9,16-17H2.
What are the key properties of 9-(4-phenoxybutoxy)phenanthrene?
9-(4-phenoxybutoxy)phenanthrene has a molecular weight of 342.44 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenoxybutoxy)phenanthrene is sourced from PubChem (CID 42631251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).