[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate

C39H34F6O7 — CID 58586862

IUPAC[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate
SMILESCc1cc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC(F)(F)C(F)C(F)(F)F)cc4)ccc2-3)ccc1OCCCCCC1CO1
InChIInChI=1S/C39H34F6O7/c1-22-18-25(9-16-34(22)48-17-5-3-4-6-29-21-49-29)36(47)51-28-13-15-31-30-14-12-27(19-32(30)23(2)33(31)20-28)50-35(46)24-7-10-26(11-8-24)52-39(44,45)37(40)38(41,42)43/h7-16,18-20,23,29,37H,3-6,17,21H2,1-2H3
InChIKeyZHQURAKESNDQRF-UHFFFAOYSA-N
MW728.68 g/mol
LogP9.78
Rot. Bonds14

About [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate

[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate (PubChem CID 58586862) has the molecular formula C39H34F6O7 and a molecular weight of 728.68 g/mol. Its IUPAC name is [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate.

Molecular Properties

Compound Name[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate
PubChem CID58586862
Molecular FormulaC39H34F6O7
Molecular Weight728.68 g/mol
Exact Mass728.22
IUPAC Name[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate
SMILESCc1cc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC(F)(F)C(F)C(F)(F)F)cc4)ccc2-3)ccc1OCCCCCC1CO1
InChIInChI=1S/C39H34F6O7/c1-22-18-25(9-16-34(22)48-17-5-3-4-6-29-21-49-29)36(47)51-28-13-15-31-30-14-12-27(19-32(30)23(2)33(31)20-28)50-35(46)24-7-10-26(11-8-24)52-39(44,45)37(40)38(41,42)43/h7-16,18-20,23,29,37H,3-6,17,21H2,1-2H3
InChIKeyZHQURAKESNDQRF-UHFFFAOYSA-N
XLogP9.78
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.68
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate?
The IUPAC name of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate (CID 58586862) is [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate.
What is the SMILES notation for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate?
The canonical SMILES for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate is Cc1cc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC(F)(F)C(F)C(F)(F)F)cc4)ccc2-3)ccc1OCCCCCC1CO1.
What is the InChIKey of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate?
The InChIKey is ZHQURAKESNDQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F6O7/c1-22-18-25(9-16-34(22)48-17-5-3-4-6-29-21-49-29)36(47)51-28-13-15-31-30-14-12-27(19-32(30)23(2)33(31)20-28)50-35(46)24-7-10-26(11-8-24)52-39(44,45)37(40)38(41,42)43/h7-16,18-20,23,29,37H,3-6,17,21H2,1-2H3.
What are the key properties of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate?
[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate has a molecular weight of 728.68 g/mol, XLogP of 9.78, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-methyl-4-[5-(oxiran-2-yl)pentoxy]benzoate is sourced from PubChem (CID 58586862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).