[5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate

C42H50F2O4 — CID 89118063

IUPAC[5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate
SMILESCCCCCCCCc1ccc(F)c(-c2ccc3c(OC(C)=O)c(-c4cc(CCCCCCCC)ccc4F)ccc3c2OC(C)=O)c1
InChIInChI=1S/C42H50F2O4/c1-5-7-9-11-13-15-17-31-19-25-39(43)37(27-31)35-23-21-34-33(41(35)47-29(3)45)22-24-36(42(34)48-30(4)46)38-28-32(20-26-40(38)44)18-16-14-12-10-8-6-2/h19-28H,5-18H2,1-4H3
InChIKeyIZZPFNTXMIGJJN-UHFFFAOYSA-N
MW656.85 g/mol
LogP12.11
Rot. Bonds18

About [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate

[5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate (PubChem CID 89118063) has the molecular formula C42H50F2O4 and a molecular weight of 656.85 g/mol. Its IUPAC name is [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate
PubChem CID89118063
Molecular FormulaC42H50F2O4
Molecular Weight656.85 g/mol
Exact Mass656.37
IUPAC Name[5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate
SMILESCCCCCCCCc1ccc(F)c(-c2ccc3c(OC(C)=O)c(-c4cc(CCCCCCCC)ccc4F)ccc3c2OC(C)=O)c1
InChIInChI=1S/C42H50F2O4/c1-5-7-9-11-13-15-17-31-19-25-39(43)37(27-31)35-23-21-34-33(41(35)47-29(3)45)22-24-36(42(34)48-30(4)46)38-28-32(20-26-40(38)44)18-16-14-12-10-8-6-2/h19-28H,5-18H2,1-4H3
InChIKeyIZZPFNTXMIGJJN-UHFFFAOYSA-N
XLogP12.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate?
The IUPAC name of [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate (CID 89118063) is [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate.
What is the SMILES notation for [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate?
The canonical SMILES for [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate is CCCCCCCCc1ccc(F)c(-c2ccc3c(OC(C)=O)c(-c4cc(CCCCCCCC)ccc4F)ccc3c2OC(C)=O)c1.
What is the InChIKey of [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate?
The InChIKey is IZZPFNTXMIGJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2O4/c1-5-7-9-11-13-15-17-31-19-25-39(43)37(27-31)35-23-21-34-33(41(35)47-29(3)45)22-24-36(42(34)48-30(4)46)38-28-32(20-26-40(38)44)18-16-14-12-10-8-6-2/h19-28H,5-18H2,1-4H3.
What are the key properties of [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate?
[5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate has a molecular weight of 656.85 g/mol, XLogP of 12.11, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate is sourced from PubChem (CID 89118063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).