[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

C42H45FO10 — CID 21044886

IUPAC[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESCC1c2cc(OOCc3ccc(OCCCCOCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCCOCC4CO4)c(F)c3)cc21
InChIInChI=1S/C42H45FO10/c1-28-38-21-32(52-42(44)30-8-15-41(40(43)20-30)48-19-5-3-17-46-25-35-27-50-35)11-13-36(38)37-14-12-33(22-39(28)37)53-51-23-29-6-9-31(10-7-29)47-18-4-2-16-45-24-34-26-49-34/h6-15,20-22,28,34-35H,2-5,16-19,23-27H2,1H3
InChIKeyQMWZTQWQMGLUCE-UHFFFAOYSA-N
MW728.81 g/mol
LogP7.84
Rot. Bonds22

About [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (PubChem CID 21044886) has the molecular formula C42H45FO10 and a molecular weight of 728.81 g/mol. Its IUPAC name is [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
PubChem CID21044886
Molecular FormulaC42H45FO10
Molecular Weight728.81 g/mol
Exact Mass728.30
IUPAC Name[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESCC1c2cc(OOCc3ccc(OCCCCOCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCCOCC4CO4)c(F)c3)cc21
InChIInChI=1S/C42H45FO10/c1-28-38-21-32(52-42(44)30-8-15-41(40(43)20-30)48-19-5-3-17-46-25-35-27-50-35)11-13-36(38)37-14-12-33(22-39(28)37)53-51-23-29-6-9-31(10-7-29)47-18-4-2-16-45-24-34-26-49-34/h6-15,20-22,28,34-35H,2-5,16-19,23-27H2,1H3
InChIKeyQMWZTQWQMGLUCE-UHFFFAOYSA-N
XLogP7.84
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate
CID 21044894
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767
(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
CID 89353868
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 21044879
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane
CID 58586900
[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate
CID 59434451

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The IUPAC name of [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (CID 21044886) is [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is CC1c2cc(OOCc3ccc(OCCCCOCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCCOCC4CO4)c(F)c3)cc21.
What is the InChIKey of [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The InChIKey is QMWZTQWQMGLUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FO10/c1-28-38-21-32(52-42(44)30-8-15-41(40(43)20-30)48-19-5-3-17-46-25-35-27-50-35)11-13-36(38)37-14-12-33(22-39(28)37)53-51-23-29-6-9-31(10-7-29)47-18-4-2-16-45-24-34-26-49-34/h6-15,20-22,28,34-35H,2-5,16-19,23-27H2,1H3.
What are the key properties of [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate has a molecular weight of 728.81 g/mol, XLogP of 7.84, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 21044886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).