tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate

C21H24F2O2S — CID 154720787

IUPACtert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate
SMILESCC(C)(C)OC(=O)C(F)(F)CC(=CCCc1ccsc1)c1ccccc1
InChIInChI=1S/C21H24F2O2S/c1-20(2,3)25-19(24)21(22,23)14-18(17-9-5-4-6-10-17)11-7-8-16-12-13-26-15-16/h4-6,9-13,15H,7-8,14H2,1-3H3
InChIKeyVYVXSDNZXJZZTA-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.13
Rot. Bonds7

About tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate

tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate (PubChem CID 154720787) has the molecular formula C21H24F2O2S and a molecular weight of 378.48 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate
PubChem CID154720787
Molecular FormulaC21H24F2O2S
Molecular Weight378.48 g/mol
Exact Mass378.15
IUPAC Nametert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate
SMILESCC(C)(C)OC(=O)C(F)(F)CC(=CCCc1ccsc1)c1ccccc1
InChIInChI=1S/C21H24F2O2S/c1-20(2,3)25-19(24)21(22,23)14-18(17-9-5-4-6-10-17)11-7-8-16-12-13-26-15-16/h4-6,9-13,15H,7-8,14H2,1-3H3
InChIKeyVYVXSDNZXJZZTA-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate?
The IUPAC name of tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate (CID 154720787) is tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate.
What is the SMILES notation for tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate?
The canonical SMILES for tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate is CC(C)(C)OC(=O)C(F)(F)CC(=CCCc1ccsc1)c1ccccc1.
What is the InChIKey of tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate?
The InChIKey is VYVXSDNZXJZZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O2S/c1-20(2,3)25-19(24)21(22,23)14-18(17-9-5-4-6-10-17)11-7-8-16-12-13-26-15-16/h4-6,9-13,15H,7-8,14H2,1-3H3.
What are the key properties of tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate?
tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate has a molecular weight of 378.48 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate is sourced from PubChem (CID 154720787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).