[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate

C36H46F2O4 — CID 14495786

IUPAC[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C36H46F2O4/c1-3-5-7-9-11-13-14-26-40-30-20-18-29(19-21-30)36(39)42-31-22-16-28(17-23-31)32-24-25-33(35(38)34(32)37)41-27-15-12-10-8-6-4-2/h16-25H,3-15,26-27H2,1-2H3
InChIKeyVWPRELFHPDUESC-UHFFFAOYSA-N
MW580.76 g/mol
LogP10.72
Rot. Bonds20

About [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate

[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate (PubChem CID 14495786) has the molecular formula C36H46F2O4 and a molecular weight of 580.76 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate
PubChem CID14495786
Molecular FormulaC36H46F2O4
Molecular Weight580.76 g/mol
Exact Mass580.34
IUPAC Name[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C36H46F2O4/c1-3-5-7-9-11-13-14-26-40-30-20-18-29(19-21-30)36(39)42-31-22-16-28(17-23-31)32-24-25-33(35(38)34(32)37)41-27-15-12-10-8-6-4-2/h16-25H,3-15,26-27H2,1-2H3
InChIKeyVWPRELFHPDUESC-UHFFFAOYSA-N
XLogP10.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 510.72
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 [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate?
The IUPAC name of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate (CID 14495786) is [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate.
What is the SMILES notation for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate?
The canonical SMILES for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate?
The InChIKey is VWPRELFHPDUESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F2O4/c1-3-5-7-9-11-13-14-26-40-30-20-18-29(19-21-30)36(39)42-31-22-16-28(17-23-31)32-24-25-33(35(38)34(32)37)41-27-15-12-10-8-6-4-2/h16-25H,3-15,26-27H2,1-2H3.
What are the key properties of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate?
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate has a molecular weight of 580.76 g/mol, XLogP of 10.72, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-nonoxybenzoate is sourced from PubChem (CID 14495786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).