6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid

C20H18Cl2O3S — CID 71545993

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)sc3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C20H18Cl2O3S/c1-11-8-14(9-12(2)18(11)22)25-7-3-4-16-15-6-5-13(21)10-17(15)26-19(16)20(23)24/h5-6,8-10H,3-4,7H2,1-2H3,(H,23,24)
InChIKeyLDHKTVULLKPADL-UHFFFAOYSA-N
MW409.33 g/mol
LogP6.53
Rot. Bonds6

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 71545993) has the molecular formula C20H18Cl2O3S and a molecular weight of 409.33 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
PubChem CID71545993
Molecular FormulaC20H18Cl2O3S
Molecular Weight409.33 g/mol
Exact Mass408.04
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)sc3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C20H18Cl2O3S/c1-11-8-14(9-12(2)18(11)22)25-7-3-4-16-15-6-5-13(21)10-17(15)26-19(16)20(23)24/h5-6,8-10H,3-4,7H2,1-2H3,(H,23,24)
InChIKeyLDHKTVULLKPADL-UHFFFAOYSA-N
XLogP6.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid (CID 71545993) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)sc3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is LDHKTVULLKPADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2O3S/c1-11-8-14(9-12(2)18(11)22)25-7-3-4-16-15-6-5-13(21)10-17(15)26-19(16)20(23)24/h5-6,8-10H,3-4,7H2,1-2H3,(H,23,24).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 409.33 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 71545993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).