2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C22H21FO3S — CID 143993020

IUPAC2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCSc1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)c(C)c1
InChIInChI=1S/C22H21FO3S/c1-4-27-18-7-8-20(13(2)9-18)26-22-14(3)16(11-21(24)25)10-15-5-6-17(23)12-19(15)22/h5-10,12H,4,11H2,1-3H3,(H,24,25)
InChIKeyVFJYHVAATNYGKA-UHFFFAOYSA-N
MW384.47 g/mol
LogP6.13
Rot. Bonds6

About 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 143993020) has the molecular formula C22H21FO3S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID143993020
Molecular FormulaC22H21FO3S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC Name2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCSc1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)c(C)c1
InChIInChI=1S/C22H21FO3S/c1-4-27-18-7-8-20(13(2)9-18)26-22-14(3)16(11-21(24)25)10-15-5-6-17(23)12-19(15)22/h5-10,12H,4,11H2,1-3H3,(H,24,25)
InChIKeyVFJYHVAATNYGKA-UHFFFAOYSA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 143993020) is 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is CCSc1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)c(C)c1.
What is the InChIKey of 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is VFJYHVAATNYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3S/c1-4-27-18-7-8-20(13(2)9-18)26-22-14(3)16(11-21(24)25)10-15-5-6-17(23)12-19(15)22/h5-10,12H,4,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 384.47 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 143993020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).