9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene

C30H34O2 — CID 123456326

IUPAC9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene
SMILESCC(C)CC(c1ccc(OC(C)Oc2c3ccccc3cc3ccccc23)cc1)C(C)C
InChIInChI=1S/C30H34O2/c1-20(2)18-29(21(3)4)23-14-16-26(17-15-23)31-22(5)32-30-27-12-8-6-10-24(27)19-25-11-7-9-13-28(25)30/h6-17,19-22,29H,18H2,1-5H3
InChIKeyAOZOVEUNGIQQBH-UHFFFAOYSA-N
MW426.60 g/mol
LogP8.58
Rot. Bonds8

About 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene

9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene (PubChem CID 123456326) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene.

Molecular Properties

Compound Name9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene
PubChem CID123456326
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene
SMILESCC(C)CC(c1ccc(OC(C)Oc2c3ccccc3cc3ccccc23)cc1)C(C)C
InChIInChI=1S/C30H34O2/c1-20(2)18-29(21(3)4)23-14-16-26(17-15-23)31-22(5)32-30-27-12-8-6-10-24(27)19-25-11-7-9-13-28(25)30/h6-17,19-22,29H,18H2,1-5H3
InChIKeyAOZOVEUNGIQQBH-UHFFFAOYSA-N
XLogP8.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Dimethoxy-1,1'-binaphthyl
CID 235616
Acrylic acid derivative, 14
CID 10136146
4-Methoxy-4-[3-(naphthalen-2-ylmethoxy)-phenyl]-tetrahydro-pyran
CID 15637380
Multicaulin
CID 467782
2-Methoxy-1-[(2-methoxynaphthalen-1-yl)methyl]naphthalene
CID 96091
AR-D38 2,7-Dimethoxyphenanthrene
CID 299494
1-(2-Acetyloxynaphthyl)-2-naphthyl acetate
CID 350794
2,8-Dimethylnaphtho[3,2,1-kl]xanthene
CID 5052385
((3-(sec-Butyl)-4-(decyloxy)phenyl)methanetriyl)tribenzene
CID 129318102
9,10-Diethoxyanthracene
CID 111623
3H-Naphtho[2,1-b]pyran, 3,3-diphenyl-
CID 3104870
4,4'''-Bis((2-butyloctyl)oxy)-1,1':4',1'':4'',1'''-quaterphenyl
CID 86734

Frequently Asked Questions

What is the IUPAC name of 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene?
The IUPAC name of 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene (CID 123456326) is 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene.
What is the SMILES notation for 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene?
The canonical SMILES for 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene is CC(C)CC(c1ccc(OC(C)Oc2c3ccccc3cc3ccccc23)cc1)C(C)C.
What is the InChIKey of 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene?
The InChIKey is AOZOVEUNGIQQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2/c1-20(2)18-29(21(3)4)23-14-16-26(17-15-23)31-22(5)32-30-27-12-8-6-10-24(27)19-25-11-7-9-13-28(25)30/h6-17,19-22,29H,18H2,1-5H3.
What are the key properties of 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene?
9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene has a molecular weight of 426.60 g/mol, XLogP of 8.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene is sourced from PubChem (CID 123456326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).