tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate

C28H31FO4S — CID 58359354

IUPACtert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate
SMILESCCCc1cc(C2OCCO2)sc1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C28H31FO4S/c1-5-8-20-17-25(27-31-13-14-32-27)34-24(20)16-19-12-11-18(15-23(19)29)21-9-6-7-10-22(21)26(30)33-28(2,3)4/h6-7,9-12,15,17,27H,5,8,13-14,16H2,1-4H3
InChIKeyKWGAJAZEPPBDFY-UHFFFAOYSA-N
MW482.62 g/mol
LogP7.10
Rot. Bonds7

About tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate

tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate (PubChem CID 58359354) has the molecular formula C28H31FO4S and a molecular weight of 482.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate
PubChem CID58359354
Molecular FormulaC28H31FO4S
Molecular Weight482.62 g/mol
Exact Mass482.19
IUPAC Nametert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate
SMILESCCCc1cc(C2OCCO2)sc1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C28H31FO4S/c1-5-8-20-17-25(27-31-13-14-32-27)34-24(20)16-19-12-11-18(15-23(19)29)21-9-6-7-10-22(21)26(30)33-28(2,3)4/h6-7,9-12,15,17,27H,5,8,13-14,16H2,1-4H3
InChIKeyKWGAJAZEPPBDFY-UHFFFAOYSA-N
XLogP7.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate (CID 58359354) is tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate is CCCc1cc(C2OCCO2)sc1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate?
The InChIKey is KWGAJAZEPPBDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO4S/c1-5-8-20-17-25(27-31-13-14-32-27)34-24(20)16-19-12-11-18(15-23(19)29)21-9-6-7-10-22(21)26(30)33-28(2,3)4/h6-7,9-12,15,17,27H,5,8,13-14,16H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate?
tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate has a molecular weight of 482.62 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate is sourced from PubChem (CID 58359354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).