2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid

C18H14Cl2O3S — CID 118656147

IUPAC2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2ccc(Cl)cc2Cl)cc2scc(CC(=O)O)c12
InChIInChI=1S/C18H14Cl2O3S/c1-10-4-14(23-8-11-2-3-13(19)6-15(11)20)7-16-18(10)12(9-24-16)5-17(21)22/h2-4,6-7,9H,5,8H2,1H3,(H,21,22)
InChIKeyOUVZUSGYJRTAKF-UHFFFAOYSA-N
MW381.28 g/mol
LogP5.72
Rot. Bonds5

About 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid

2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid (PubChem CID 118656147) has the molecular formula C18H14Cl2O3S and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
PubChem CID118656147
Molecular FormulaC18H14Cl2O3S
Molecular Weight381.28 g/mol
Exact Mass380.00
IUPAC Name2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2ccc(Cl)cc2Cl)cc2scc(CC(=O)O)c12
InChIInChI=1S/C18H14Cl2O3S/c1-10-4-14(23-8-11-2-3-13(19)6-15(11)20)7-16-18(10)12(9-24-16)5-17(21)22/h2-4,6-7,9H,5,8H2,1H3,(H,21,22)
InChIKeyOUVZUSGYJRTAKF-UHFFFAOYSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
CID 71721659
5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid
CID 162168859
2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
CID 123204184
2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid
CID 118656141
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 11225251
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
2-bromo-5-[(4-bromo-2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 107723768
methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate
CID 123497165
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
1-[(4-tert-butylphenoxy)methyl]-2,4-dichlorobenzene
CID 60627955

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid (CID 118656147) is 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid is Cc1cc(OCc2ccc(Cl)cc2Cl)cc2scc(CC(=O)O)c12.
What is the InChIKey of 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The InChIKey is OUVZUSGYJRTAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O3S/c1-10-4-14(23-8-11-2-3-13(19)6-15(11)20)7-16-18(10)12(9-24-16)5-17(21)22/h2-4,6-7,9H,5,8H2,1H3,(H,21,22).
What are the key properties of 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid has a molecular weight of 381.28 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 118656147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).