9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene

C28H30O3 — CID 87510412

IUPAC9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene
SMILESCCc1ccc(OC(C)OCCOC(C)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C28H30O3/c1-4-22-13-15-25(16-14-22)31-21(3)30-18-17-29-20(2)28-26-11-7-5-9-23(26)19-24-10-6-8-12-27(24)28/h5-16,19-21H,4,17-18H2,1-3H3
InChIKeyUTMFVORCMNWYGL-UHFFFAOYSA-N
MW414.55 g/mol
LogP7.07
Rot. Bonds9

About 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene

9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene (PubChem CID 87510412) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene.

Molecular Properties

Compound Name9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene
PubChem CID87510412
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene
SMILESCCc1ccc(OC(C)OCCOC(C)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C28H30O3/c1-4-22-13-15-25(16-14-22)31-21(3)30-18-17-29-20(2)28-26-11-7-5-9-23(26)19-24-10-6-8-12-27(24)28/h5-16,19-21H,4,17-18H2,1-3H3
InChIKeyUTMFVORCMNWYGL-UHFFFAOYSA-N
XLogP7.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene?
The IUPAC name of 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene (CID 87510412) is 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene.
What is the SMILES notation for 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene?
The canonical SMILES for 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene is CCc1ccc(OC(C)OCCOC(C)c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene?
The InChIKey is UTMFVORCMNWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3/c1-4-22-13-15-25(16-14-22)31-21(3)30-18-17-29-20(2)28-26-11-7-5-9-23(26)19-24-10-6-8-12-27(24)28/h5-16,19-21H,4,17-18H2,1-3H3.
What are the key properties of 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene?
9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene has a molecular weight of 414.55 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene is sourced from PubChem (CID 87510412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).