2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

C18H20ClFO3S — CID 70818331

IUPAC2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1-c1ccccc1Cl
InChIInChI=1S/C18H20ClFO3S/c1-4-7-14(20)23-17(18(21)22)16-11(3)24-10(2)15(16)12-8-5-6-9-13(12)19/h5-6,8-9,14,17H,4,7H2,1-3H3,(H,21,22)
InChIKeyNSQLAHHUADADDK-UHFFFAOYSA-N
MW370.87 g/mol
LogP5.92
Rot. Bonds7

About 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (PubChem CID 70818331) has the molecular formula C18H20ClFO3S and a molecular weight of 370.87 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
PubChem CID70818331
Molecular FormulaC18H20ClFO3S
Molecular Weight370.87 g/mol
Exact Mass370.08
IUPAC Name2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1-c1ccccc1Cl
InChIInChI=1S/C18H20ClFO3S/c1-4-7-14(20)23-17(18(21)22)16-11(3)24-10(2)15(16)12-8-5-6-9-13(12)19/h5-6,8-9,14,17H,4,7H2,1-3H3,(H,21,22)
InChIKeyNSQLAHHUADADDK-UHFFFAOYSA-N
XLogP5.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.87
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The IUPAC name of 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (CID 70818331) is 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The canonical SMILES for 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is CCCC(F)OC(C(=O)O)c1c(C)sc(C)c1-c1ccccc1Cl.
What is the InChIKey of 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The InChIKey is NSQLAHHUADADDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO3S/c1-4-7-14(20)23-17(18(21)22)16-11(3)24-10(2)15(16)12-8-5-6-9-13(12)19/h5-6,8-9,14,17H,4,7H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid has a molecular weight of 370.87 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is sourced from PubChem (CID 70818331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).