4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid

C42H42F6O4S5 — CID 90399430

IUPAC4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid
SMILESCCC(CC)(OC(=O)CCC(=O)O)c1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(c3csc(-c4ccc(C(C)(C)C)s4)c3)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C42H42F6O4S5/c1-9-39(10-2,52-33(51)18-17-32(49)50)31-16-13-26(56-31)36-23(20-28(57-36)25-12-15-30(55-25)38(6,7)8)35-34(40(43,44)42(47,48)41(35,45)46)22-19-27(53-21-22)24-11-14-29(54-24)37(3,4)5/h11-16,19-21H,9-10,17-18H2,1-8H3,(H,49,50)
InChIKeyPOXIYLCPTSSYGW-UHFFFAOYSA-N
MW885.12 g/mol
LogP14.84
Rot. Bonds12

About 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid

4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid (PubChem CID 90399430) has the molecular formula C42H42F6O4S5 and a molecular weight of 885.12 g/mol. Its IUPAC name is 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid
PubChem CID90399430
Molecular FormulaC42H42F6O4S5
Molecular Weight885.12 g/mol
Exact Mass884.16
IUPAC Name4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid
SMILESCCC(CC)(OC(=O)CCC(=O)O)c1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(c3csc(-c4ccc(C(C)(C)C)s4)c3)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C42H42F6O4S5/c1-9-39(10-2,52-33(51)18-17-32(49)50)31-16-13-26(56-31)36-23(20-28(57-36)25-12-15-30(55-25)38(6,7)8)35-34(40(43,44)42(47,48)41(35,45)46)22-19-27(53-21-22)24-11-14-29(54-24)37(3,4)5/h11-16,19-21H,9-10,17-18H2,1-8H3,(H,49,50)
InChIKeyPOXIYLCPTSSYGW-UHFFFAOYSA-N
XLogP14.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.12
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid (CID 90399430) is 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid is CCC(CC)(OC(=O)CCC(=O)O)c1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(c3csc(-c4ccc(C(C)(C)C)s4)c3)C(F)(F)C(F)(F)C2(F)F)s1.
What is the InChIKey of 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid?
The InChIKey is POXIYLCPTSSYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F6O4S5/c1-9-39(10-2,52-33(51)18-17-32(49)50)31-16-13-26(56-31)36-23(20-28(57-36)25-12-15-30(55-25)38(6,7)8)35-34(40(43,44)42(47,48)41(35,45)46)22-19-27(53-21-22)24-11-14-29(54-24)37(3,4)5/h11-16,19-21H,9-10,17-18H2,1-8H3,(H,49,50).
What are the key properties of 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid?
4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid has a molecular weight of 885.12 g/mol, XLogP of 14.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-yloxy]-4-oxobutanoic acid is sourced from PubChem (CID 90399430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).