[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate

C40H41ClO8 — CID 21044894

IUPAC[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate
SMILESCC1c2cc(OOCc3ccc(OCCCCCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCC4CO4)c(Cl)c3)cc21
InChIInChI=1S/C40H41ClO8/c1-26-36-21-30(48-40(42)28-10-17-39(38(41)20-28)44-19-5-7-33-25-46-33)13-15-34(36)35-16-14-31(22-37(26)35)49-47-23-27-8-11-29(12-9-27)43-18-4-2-3-6-32-24-45-32/h8-17,20-22,26,32-33H,2-7,18-19,23-25H2,1H3
InChIKeyGAQGMTSTTKRKJW-UHFFFAOYSA-N
MW685.21 g/mol
LogP9.10
Rot. Bonds18

About [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate

[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate (PubChem CID 21044894) has the molecular formula C40H41ClO8 and a molecular weight of 685.21 g/mol. Its IUPAC name is [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate.

Molecular Properties

Compound Name[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate
PubChem CID21044894
Molecular FormulaC40H41ClO8
Molecular Weight685.21 g/mol
Exact Mass684.25
IUPAC Name[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate
SMILESCC1c2cc(OOCc3ccc(OCCCCCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCC4CO4)c(Cl)c3)cc21
InChIInChI=1S/C40H41ClO8/c1-26-36-21-30(48-40(42)28-10-17-39(38(41)20-28)44-19-5-7-33-25-46-33)13-15-34(36)35-16-14-31(22-37(26)35)49-47-23-27-8-11-29(12-9-27)43-18-4-2-3-6-32-24-45-32/h8-17,20-22,26,32-33H,2-7,18-19,23-25H2,1H3
InChIKeyGAQGMTSTTKRKJW-UHFFFAOYSA-N
XLogP9.10
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.21
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate with MolForge

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Related Compounds

[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
[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-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
[9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 21044879
methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
CID 159953816
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 159184037
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate
CID 21044898

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate?
The IUPAC name of [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) is [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate.
What is the SMILES notation for [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate?
The canonical SMILES for [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate is CC1c2cc(OOCc3ccc(OCCCCCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCC4CO4)c(Cl)c3)cc21.
What is the InChIKey of [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate?
The InChIKey is GAQGMTSTTKRKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClO8/c1-26-36-21-30(48-40(42)28-10-17-39(38(41)20-28)44-19-5-7-33-25-46-33)13-15-34(36)35-16-14-31(22-37(26)35)49-47-23-27-8-11-29(12-9-27)43-18-4-2-3-6-32-24-45-32/h8-17,20-22,26,32-33H,2-7,18-19,23-25H2,1H3.
What are the key properties of [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate?
[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate has a molecular weight of 685.21 g/mol, XLogP of 9.10, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate is sourced from PubChem (CID 21044894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).