bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate

C41H26F6O8 — CID 118670319

IUPACbis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate
SMILESO=C(CCCCCC(=O)Oc1ccc2cc(C(=O)Oc3cc(F)c(F)c(F)c3)ccc2c1)Oc1ccc2cc(C(=O)Oc3cc(F)c(F)c(F)c3)ccc2c1
InChIInChI=1S/C41H26F6O8/c42-32-18-30(19-33(43)38(32)46)54-40(50)26-8-6-24-16-28(12-10-22(24)14-26)52-36(48)4-2-1-3-5-37(49)53-29-13-11-23-15-27(9-7-25(23)17-29)41(51)55-31-20-34(44)39(47)35(45)21-31/h6-21H,1-5H2
InChIKeyHMKJRBXCVJQFMW-UHFFFAOYSA-N
MW760.64 g/mol
LogP9.73
Rot. Bonds12

About bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate

bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate (PubChem CID 118670319) has the molecular formula C41H26F6O8 and a molecular weight of 760.64 g/mol. Its IUPAC name is bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate.

Molecular Properties

Compound Namebis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate
PubChem CID118670319
Molecular FormulaC41H26F6O8
Molecular Weight760.64 g/mol
Exact Mass760.15
IUPAC Namebis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate
SMILESO=C(CCCCCC(=O)Oc1ccc2cc(C(=O)Oc3cc(F)c(F)c(F)c3)ccc2c1)Oc1ccc2cc(C(=O)Oc3cc(F)c(F)c(F)c3)ccc2c1
InChIInChI=1S/C41H26F6O8/c42-32-18-30(19-33(43)38(32)46)54-40(50)26-8-6-24-16-28(12-10-22(24)14-26)52-36(48)4-2-1-3-5-37(49)53-29-13-11-23-15-27(9-7-25(23)17-29)41(51)55-31-20-34(44)39(47)35(45)21-31/h6-21H,1-5H2
InChIKeyHMKJRBXCVJQFMW-UHFFFAOYSA-N
XLogP9.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.64
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate?
The IUPAC name of bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate (CID 118670319) is bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate.
What is the SMILES notation for bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate?
The canonical SMILES for bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate is O=C(CCCCCC(=O)Oc1ccc2cc(C(=O)Oc3cc(F)c(F)c(F)c3)ccc2c1)Oc1ccc2cc(C(=O)Oc3cc(F)c(F)c(F)c3)ccc2c1.
What is the InChIKey of bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate?
The InChIKey is HMKJRBXCVJQFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6O8/c42-32-18-30(19-33(43)38(32)46)54-40(50)26-8-6-24-16-28(12-10-22(24)14-26)52-36(48)4-2-1-3-5-37(49)53-29-13-11-23-15-27(9-7-25(23)17-29)41(51)55-31-20-34(44)39(47)35(45)21-31/h6-21H,1-5H2.
What are the key properties of bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate?
bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate has a molecular weight of 760.64 g/mol, XLogP of 9.73, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate is sourced from PubChem (CID 118670319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).