[4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate

C34H33F3O4 — CID 66727870

IUPAC[4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCC)cc2)C(F)(F)F)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H33F3O4/c1-3-7-23-11-15-26(16-12-23)32(38)40-30(29-20-19-25-9-5-6-10-28(25)21-29)22-31(34(35,36)37)41-33(39)27-17-13-24(8-4-2)14-18-27/h5-6,9-21,30-31H,3-4,7-8,22H2,1-2H3
InChIKeyCEVNLNSBIGXTMQ-UHFFFAOYSA-N
MW562.63 g/mol
LogP8.82
Rot. Bonds11

About [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate

[4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate (PubChem CID 66727870) has the molecular formula C34H33F3O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate
PubChem CID66727870
Molecular FormulaC34H33F3O4
Molecular Weight562.63 g/mol
Exact Mass562.23
IUPAC Name[4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCC)cc2)C(F)(F)F)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H33F3O4/c1-3-7-23-11-15-26(16-12-23)32(38)40-30(29-20-19-25-9-5-6-10-28(25)21-29)22-31(34(35,36)37)41-33(39)27-17-13-24(8-4-2)14-18-27/h5-6,9-21,30-31H,3-4,7-8,22H2,1-2H3
InChIKeyCEVNLNSBIGXTMQ-UHFFFAOYSA-N
XLogP8.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate?
The IUPAC name of [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate (CID 66727870) is [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate.
What is the SMILES notation for [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate?
The canonical SMILES for [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate is CCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCC)cc2)C(F)(F)F)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate?
The InChIKey is CEVNLNSBIGXTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3O4/c1-3-7-23-11-15-26(16-12-23)32(38)40-30(29-20-19-25-9-5-6-10-28(25)21-29)22-31(34(35,36)37)41-33(39)27-17-13-24(8-4-2)14-18-27/h5-6,9-21,30-31H,3-4,7-8,22H2,1-2H3.
What are the key properties of [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate?
[4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate has a molecular weight of 562.63 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-1-naphthalen-2-yl-3-(4-propylbenzoyl)oxybutyl] 4-propylbenzoate is sourced from PubChem (CID 66727870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).