[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate

C40H40O8 — CID 58776340

IUPAC[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
SMILESCC1c2cc(OC(=O)c3ccc(OCCCCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCCC4CO4)cc3)cc21
InChIInChI=1S/C40H40O8/c1-26-37-22-31(47-39(41)27-8-12-29(13-9-27)43-20-4-2-6-33-24-45-33)16-18-35(37)36-19-17-32(23-38(26)36)48-40(42)28-10-14-30(15-11-28)44-21-5-3-7-34-25-46-34/h8-19,22-23,26,33-34H,2-7,20-21,24-25H2,1H3
InChIKeyRXXZSNSXBNOEBP-UHFFFAOYSA-N
MW648.75 g/mol
LogP8.15
Rot. Bonds16

About [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate

[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate (PubChem CID 58776340) has the molecular formula C40H40O8 and a molecular weight of 648.75 g/mol. Its IUPAC name is [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate.

Molecular Properties

Compound Name[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
PubChem CID58776340
Molecular FormulaC40H40O8
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Name[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
SMILESCC1c2cc(OC(=O)c3ccc(OCCCCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCCC4CO4)cc3)cc21
InChIInChI=1S/C40H40O8/c1-26-37-22-31(47-39(41)27-8-12-29(13-9-27)43-20-4-2-6-33-24-45-33)16-18-35(37)36-19-17-32(23-38(26)36)48-40(42)28-10-14-30(15-11-28)44-21-5-3-7-34-25-46-34/h8-19,22-23,26,33-34H,2-7,20-21,24-25H2,1H3
InChIKeyRXXZSNSXBNOEBP-UHFFFAOYSA-N
XLogP8.15
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767
[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
(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
CID 89353868
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
[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-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate
CID 58586870
[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
CID 58586889

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The IUPAC name of [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate (CID 58776340) is [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate.
What is the SMILES notation for [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The canonical SMILES for [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate is CC1c2cc(OC(=O)c3ccc(OCCCCC4CO4)cc3)ccc2-c2ccc(OC(=O)c3ccc(OCCCCC4CO4)cc3)cc21.
What is the InChIKey of [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The InChIKey is RXXZSNSXBNOEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O8/c1-26-37-22-31(47-39(41)27-8-12-29(13-9-27)43-20-4-2-6-33-24-45-33)16-18-35(37)36-19-17-32(23-38(26)36)48-40(42)28-10-14-30(15-11-28)44-21-5-3-7-34-25-46-34/h8-19,22-23,26,33-34H,2-7,20-21,24-25H2,1H3.
What are the key properties of [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate has a molecular weight of 648.75 g/mol, XLogP of 8.15, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate is sourced from PubChem (CID 58776340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).