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

C20H19ClO3S — CID 70680245

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)sc3ccccc23)cc(C)c1Cl
InChIInChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)
InChIKeyGFWMYYSJLSUPMD-UHFFFAOYSA-N
MW374.89 g/mol
LogP5.88
Rot. Bonds6

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 70680245) has the molecular formula C20H19ClO3S and a molecular weight of 374.89 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
PubChem CID70680245
Molecular FormulaC20H19ClO3S
Molecular Weight374.89 g/mol
Exact Mass374.07
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)sc3ccccc23)cc(C)c1Cl
InChIInChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)
InChIKeyGFWMYYSJLSUPMD-UHFFFAOYSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.89
LogP ≤ 55.88
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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid (CID 70680245) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)sc3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is GFWMYYSJLSUPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 374.89 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 70680245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).