[4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate

C28H29F3O4S — CID 66727818

IUPAC[4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCC)cc2)C(F)(F)F)c2cccs2)cc1
InChIInChI=1S/C28H29F3O4S/c1-3-6-19-9-13-21(14-10-19)26(32)34-23(24-8-5-17-36-24)18-25(28(29,30)31)35-27(33)22-15-11-20(7-4-2)12-16-22/h5,8-17,23,25H,3-4,6-7,18H2,1-2H3
InChIKeyBWXXUZVZDQLVJK-UHFFFAOYSA-N
MW518.60 g/mol
LogP7.73
Rot. Bonds11

About [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate

[4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate (PubChem CID 66727818) has the molecular formula C28H29F3O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate
PubChem CID66727818
Molecular FormulaC28H29F3O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name[4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCC)cc2)C(F)(F)F)c2cccs2)cc1
InChIInChI=1S/C28H29F3O4S/c1-3-6-19-9-13-21(14-10-19)26(32)34-23(24-8-5-17-36-24)18-25(28(29,30)31)35-27(33)22-15-11-20(7-4-2)12-16-22/h5,8-17,23,25H,3-4,6-7,18H2,1-2H3
InChIKeyBWXXUZVZDQLVJK-UHFFFAOYSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate with MolForge

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Related Compounds

2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902762
2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 1218091
ethyl 2-[(E)-3-phenylprop-2-enoyl]-1-benzothiophene-6-carboxylate
CID 53233124
Methyl 5-p-tolylthiophene-2-carboxylate
CID 2760113
Methyl 4-(3-thienyl)benzoate
CID 4130332
Methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
CID 2351242
2-(1-Oxoisochromen-3-yl)ethyl thiophene-2-carboxylate
CID 44142311
2-(1-Benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate
CID 2732505
Ethyl 3-thiophen-3-ylbenzoate
CID 162662238
2-Thienylmethyl benzoate
CID 3020751
2-[[3-[2-Oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
CID 58119467
Methyl 4-phenylthiophene-2-carboxylate
CID 2760021

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate?
The IUPAC name of [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate (CID 66727818) is [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate.
What is the SMILES notation for [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate?
The canonical SMILES for [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate is CCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCC)cc2)C(F)(F)F)c2cccs2)cc1.
What is the InChIKey of [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate?
The InChIKey is BWXXUZVZDQLVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O4S/c1-3-6-19-9-13-21(14-10-19)26(32)34-23(24-8-5-17-36-24)18-25(28(29,30)31)35-27(33)22-15-11-20(7-4-2)12-16-22/h5,8-17,23,25H,3-4,6-7,18H2,1-2H3.
What are the key properties of [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate?
[4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate has a molecular weight of 518.60 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-(4-propylbenzoyl)oxy-1-thiophen-2-ylbutyl] 4-propylbenzoate is sourced from PubChem (CID 66727818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).