[4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate

C37H45F3O5 — CID 20660985

IUPAC[4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C37H45F3O5/c1-4-6-8-10-11-13-25-43-35(41)30-17-15-28(16-18-30)29-19-22-32(23-20-29)45-36(42)31-21-24-34(33(26-31)37(38,39)40)44-27(3)14-12-9-7-5-2/h15-24,26-27H,4-14,25H2,1-3H3
InChIKeySXYSYEDAYIYNAI-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.85
Rot. Bonds18

About [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate

[4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate (PubChem CID 20660985) has the molecular formula C37H45F3O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate
PubChem CID20660985
Molecular FormulaC37H45F3O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC Name[4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C37H45F3O5/c1-4-6-8-10-11-13-25-43-35(41)30-17-15-28(16-18-30)29-19-22-32(23-20-29)45-36(42)31-21-24-34(33(26-31)37(38,39)40)44-27(3)14-12-9-7-5-2/h15-24,26-27H,4-14,25H2,1-3H3
InChIKeySXYSYEDAYIYNAI-UHFFFAOYSA-N
XLogP10.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

LY 223982
CID 6444688
2,4-Di-tert-butylphenyl 3',5'-di-tert-butyl-4'-hydroxybenzoate
CID 77897
3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873
4',5-DI-N-Octoxy-7-gem-difluoromethylenated genistein
CID 44446460
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
Benzoic acid, 4-(phenylmethoxy)-, phenylmethyl ester
CID 91863
methyl 4-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoate
CID 854482
Pentylphenyl methoxybenzoate
CID 94486
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191
Benzyl benzoyloxybenzoate
CID 734597
Pentylphenyl octyloxybenzoate
CID 3016539

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate?
The IUPAC name of [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate (CID 20660985) is [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate is CCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)c(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate?
The InChIKey is SXYSYEDAYIYNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3O5/c1-4-6-8-10-11-13-25-43-35(41)30-17-15-28(16-18-30)29-19-22-32(23-20-29)45-36(42)31-21-24-34(33(26-31)37(38,39)40)44-27(3)14-12-9-7-5-2/h15-24,26-27H,4-14,25H2,1-3H3.
What are the key properties of [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate?
[4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate has a molecular weight of 626.76 g/mol, XLogP of 10.85, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 20660985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).