1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene

C27H47FO5 — CID 24749146

IUPAC1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(COCCOCCOCCOCC[18F])cc1
InChIInChI=1S/C27H47FO5/c1-2-3-4-5-6-7-8-9-10-11-17-33-27-14-12-26(13-15-27)25-32-24-23-31-22-21-30-20-19-29-18-16-28/h12-15H,2-11,16-25H2,1H3/i28-1
InChIKeyCQCQYGMVAIZQDZ-GLOFJIOZSA-N
MW469.67 g/mol
LogP6.52
Rot. Bonds25

About 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene

1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene (PubChem CID 24749146) has the molecular formula C27H47FO5 and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene.

Molecular Properties

Compound Name1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
PubChem CID24749146
Molecular FormulaC27H47FO5
Molecular Weight469.67 g/mol
Exact Mass469.34
IUPAC Name1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(COCCOCCOCCOCC[18F])cc1
InChIInChI=1S/C27H47FO5/c1-2-3-4-5-6-7-8-9-10-11-17-33-27-14-12-26(13-15-27)25-32-24-23-31-22-21-30-20-19-29-18-16-28/h12-15H,2-11,16-25H2,1H3/i28-1
InChIKeyCQCQYGMVAIZQDZ-GLOFJIOZSA-N
XLogP6.52
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[(4-hexadecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 24748856
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
[4-(2-hexoxyethoxy)phenyl]methanamine
CID 43254396
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
(4-decoxyphenyl)methanamine
CID 55187501
[4-(3-pentoxypropoxy)phenyl]methanamine
CID 43275017
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 24748954
1,4-dipentoxybenzene
CID 18314717
2-hexadecoxyethoxymethylbenzene
CID 19965709

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene?
The IUPAC name of 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene (CID 24749146) is 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene.
What is the SMILES notation for 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene?
The canonical SMILES for 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene is CCCCCCCCCCCCOc1ccc(COCCOCCOCCOCC[18F])cc1.
What is the InChIKey of 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene?
The InChIKey is CQCQYGMVAIZQDZ-GLOFJIOZSA-N. The full InChI is InChI=1S/C27H47FO5/c1-2-3-4-5-6-7-8-9-10-11-17-33-27-14-12-26(13-15-27)25-32-24-23-31-22-21-30-20-19-29-18-16-28/h12-15H,2-11,16-25H2,1H3/i28-1.
What are the key properties of 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene?
1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene has a molecular weight of 469.67 g/mol, XLogP of 6.52, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene is sourced from PubChem (CID 24749146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).