[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate

C37H45F3O5 — CID 19013916

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C37H45F3O5/c1-4-6-8-10-11-13-25-43-33-24-21-31(26-27(33)3)28-15-17-29(18-16-28)35(41)44-32-22-19-30(20-23-32)36(42)45-34(37(38,39)40)14-12-9-7-5-2/h15-24,26,34H,4-14,25H2,1-3H3
InChIKeyQAXYCYFRSVZSMY-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.68
Rot. Bonds18

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate (PubChem CID 19013916) has the molecular formula C37H45F3O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate
PubChem CID19013916
Molecular FormulaC37H45F3O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C37H45F3O5/c1-4-6-8-10-11-13-25-43-33-24-21-31(26-27(33)3)28-15-17-29(18-16-28)35(41)44-32-22-19-30(20-23-32)36(42)45-34(37(38,39)40)14-12-9-7-5-2/h15-24,26,34H,4-14,25H2,1-3H3
InChIKeyQAXYCYFRSVZSMY-UHFFFAOYSA-N
XLogP10.68
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 ≤ 510.68
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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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate (CID 19013916) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1C.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate?
The InChIKey is QAXYCYFRSVZSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3O5/c1-4-6-8-10-11-13-25-43-33-24-21-31(26-27(33)3)28-15-17-29(18-16-28)35(41)44-32-22-19-30(20-23-32)36(42)45-34(37(38,39)40)14-12-9-7-5-2/h15-24,26,34H,4-14,25H2,1-3H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate has a molecular weight of 626.76 g/mol, XLogP of 10.68, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate is sourced from PubChem (CID 19013916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).