9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane

C32H42O2 — CID 91198259

IUPAC9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane
SMILESCC.CC.CCCCOCc1ccc(-c2c3ccccc3c(CCOC)c3ccccc23)cc1
InChIInChI=1S/C28H30O2.2C2H6/c1-3-4-18-30-20-21-13-15-22(16-14-21)28-26-11-7-5-9-23(26)25(17-19-29-2)24-10-6-8-12-27(24)28;2*1-2/h5-16H,3-4,17-20H2,1-2H3;2*1-2H3
InChIKeyVVYBPTRHYUNVQU-UHFFFAOYSA-N
MW458.69 g/mol
LogP9.22
Rot. Bonds9

About 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane

9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane (PubChem CID 91198259) has the molecular formula C32H42O2 and a molecular weight of 458.69 g/mol. Its IUPAC name is 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane.

Molecular Properties

Compound Name9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane
PubChem CID91198259
Molecular FormulaC32H42O2
Molecular Weight458.69 g/mol
Exact Mass458.32
IUPAC Name9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane
SMILESCC.CC.CCCCOCc1ccc(-c2c3ccccc3c(CCOC)c3ccccc23)cc1
InChIInChI=1S/C28H30O2.2C2H6/c1-3-4-18-30-20-21-13-15-22(16-14-21)28-26-11-7-5-9-23(26)25(17-19-29-2)24-10-6-8-12-27(24)28;2*1-2/h5-16H,3-4,17-20H2,1-2H3;2*1-2H3
InChIKeyVVYBPTRHYUNVQU-UHFFFAOYSA-N
XLogP9.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 59.22
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_2', 'substructure': 'N/A'}

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Related Compounds

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CID 137418163

Frequently Asked Questions

What is the IUPAC name of 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane?
The IUPAC name of 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane (CID 91198259) is 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane.
What is the SMILES notation for 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane?
The canonical SMILES for 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane is CC.CC.CCCCOCc1ccc(-c2c3ccccc3c(CCOC)c3ccccc23)cc1.
What is the InChIKey of 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane?
The InChIKey is VVYBPTRHYUNVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2.2C2H6/c1-3-4-18-30-20-21-13-15-22(16-14-21)28-26-11-7-5-9-23(26)25(17-19-29-2)24-10-6-8-12-27(24)28;2*1-2/h5-16H,3-4,17-20H2,1-2H3;2*1-2H3.
What are the key properties of 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane?
9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane has a molecular weight of 458.69 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(butoxymethyl)phenyl]-10-(2-methoxyethyl)anthracene;ethane is sourced from PubChem (CID 91198259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).