2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid

C21H19ClO3S — CID 143993026

IUPAC2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
SMILESCSc1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1C
InChIInChI=1S/C21H19ClO3S/c1-12-8-17(6-7-19(12)26-3)25-21-13(2)15(10-20(23)24)9-14-4-5-16(22)11-18(14)21/h4-9,11H,10H2,1-3H3,(H,23,24)
InChIKeyHQQLVSHSCINEGY-UHFFFAOYSA-N
MW386.90 g/mol
LogP6.25
Rot. Bonds5

About 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid

2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid (PubChem CID 143993026) has the molecular formula C21H19ClO3S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
PubChem CID143993026
Molecular FormulaC21H19ClO3S
Molecular Weight386.90 g/mol
Exact Mass386.07
IUPAC Name2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
SMILESCSc1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1C
InChIInChI=1S/C21H19ClO3S/c1-12-8-17(6-7-19(12)26-3)25-21-13(2)15(10-20(23)24)9-14-4-5-16(22)11-18(14)21/h4-9,11H,10H2,1-3H3,(H,23,24)
InChIKeyHQQLVSHSCINEGY-UHFFFAOYSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
CID 143992994
2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203582
2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 143993020
2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203912
2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid
CID 11785199
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
CID 59143844
2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711446
2-(7-chloro-3-methoxynaphthalen-2-yl)acetic acid
CID 117380053
2-(2-fluoro-4-methyl-5-methylsulfanylphenyl)acetic acid
CID 117305515
methyl 2-[6-chloro-4-[4-(2,4-difluorophenyl)sulfanylphenyl]-3-methylnaphthalen-2-yl]acetate
CID 86694991
2-[4-[2-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 67304169
(3-methyl-4-methylsulfanylphenyl) N-propan-2-ylcarbamate
CID 117060576

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid (CID 143993026) is 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid is CSc1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1C.
What is the InChIKey of 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid?
The InChIKey is HQQLVSHSCINEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO3S/c1-12-8-17(6-7-19(12)26-3)25-21-13(2)15(10-20(23)24)9-14-4-5-16(22)11-18(14)21/h4-9,11H,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid has a molecular weight of 386.90 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 143993026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).