6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate

C34H41FO6 — CID 54012328

IUPAC6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
SMILESC=CCOOCCCCCCOc1ccc(-c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)c(F)c1
InChIInChI=1S/C34H41FO6/c1-3-19-40-41-23-12-8-7-10-21-38-31-17-18-32(33(35)26-31)29-14-13-28-25-30(16-15-27(28)24-29)37-20-9-5-6-11-22-39-34(36)4-2/h3-4,13-18,24-26H,1-2,5-12,19-23H2
InChIKeyKTFJRGFTGHMGNI-UHFFFAOYSA-N
MW564.69 g/mol
LogP8.39
Rot. Bonds21

About 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate

6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate (PubChem CID 54012328) has the molecular formula C34H41FO6 and a molecular weight of 564.69 g/mol. Its IUPAC name is 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate.

Molecular Properties

Compound Name6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
PubChem CID54012328
Molecular FormulaC34H41FO6
Molecular Weight564.69 g/mol
Exact Mass564.29
IUPAC Name6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
SMILESC=CCOOCCCCCCOc1ccc(-c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)c(F)c1
InChIInChI=1S/C34H41FO6/c1-3-19-40-41-23-12-8-7-10-21-38-31-17-18-32(33(35)26-31)29-14-13-28-25-30(16-15-27(28)24-29)37-20-9-5-6-11-22-39-34(36)4-2/h3-4,13-18,24-26H,1-2,5-12,19-23H2
InChIKeyKTFJRGFTGHMGNI-UHFFFAOYSA-N
XLogP8.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate (CID 54012328) is 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate.
What is the SMILES notation for 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate is C=CCOOCCCCCCOc1ccc(-c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)c(F)c1.
What is the InChIKey of 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The InChIKey is KTFJRGFTGHMGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FO6/c1-3-19-40-41-23-12-8-7-10-21-38-31-17-18-32(33(35)26-31)29-14-13-28-25-30(16-15-27(28)24-29)37-20-9-5-6-11-22-39-34(36)4-2/h3-4,13-18,24-26H,1-2,5-12,19-23H2.
What are the key properties of 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate has a molecular weight of 564.69 g/mol, XLogP of 8.39, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 54012328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).