[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate

C40H32F8N2O10 — CID 58776446

IUPAC[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OCCCCCN3C(=O)C=CC3=O)cc2F)c(C(F)(F)F)c1C(F)(F)F)c1ccc(OCCCCCN2C(=O)C=CC2=O)cc1F
InChIInChI=1S/C40H32F8N2O10/c41-27-21-23(57-19-5-1-3-17-49-31(51)13-14-32(49)52)7-9-25(27)37(55)59-29-11-12-30(36(40(46,47)48)35(29)39(43,44)45)60-38(56)26-10-8-24(22-28(26)42)58-20-6-2-4-18-50-33(53)15-16-34(50)54/h7-16,21-22H,1-6,17-20H2
InChIKeyNCGRCDYJFRTEMN-UHFFFAOYSA-N
MW852.68 g/mol
LogP7.39
Rot. Bonds18

About [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate

[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate (PubChem CID 58776446) has the molecular formula C40H32F8N2O10 and a molecular weight of 852.68 g/mol. Its IUPAC name is [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate.

Molecular Properties

Compound Name[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate
PubChem CID58776446
Molecular FormulaC40H32F8N2O10
Molecular Weight852.68 g/mol
Exact Mass852.19
IUPAC Name[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OCCCCCN3C(=O)C=CC3=O)cc2F)c(C(F)(F)F)c1C(F)(F)F)c1ccc(OCCCCCN2C(=O)C=CC2=O)cc1F
InChIInChI=1S/C40H32F8N2O10/c41-27-21-23(57-19-5-1-3-17-49-31(51)13-14-32(49)52)7-9-25(27)37(55)59-29-11-12-30(36(40(46,47)48)35(29)39(43,44)45)60-38(56)26-10-8-24(22-28(26)42)58-20-6-2-4-18-50-33(53)15-16-34(50)54/h7-16,21-22H,1-6,17-20H2
InChIKeyNCGRCDYJFRTEMN-UHFFFAOYSA-N
XLogP7.39
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.68
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate?
The IUPAC name of [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate (CID 58776446) is [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate.
What is the SMILES notation for [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate?
The canonical SMILES for [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate is O=C(Oc1ccc(OC(=O)c2ccc(OCCCCCN3C(=O)C=CC3=O)cc2F)c(C(F)(F)F)c1C(F)(F)F)c1ccc(OCCCCCN2C(=O)C=CC2=O)cc1F.
What is the InChIKey of [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate?
The InChIKey is NCGRCDYJFRTEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F8N2O10/c41-27-21-23(57-19-5-1-3-17-49-31(51)13-14-32(49)52)7-9-25(27)37(55)59-29-11-12-30(36(40(46,47)48)35(29)39(43,44)45)60-38(56)26-10-8-24(22-28(26)42)58-20-6-2-4-18-50-33(53)15-16-34(50)54/h7-16,21-22H,1-6,17-20H2.
What are the key properties of [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate?
[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate has a molecular weight of 852.68 g/mol, XLogP of 7.39, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate is sourced from PubChem (CID 58776446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).