2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid

C23H23Cl2NO3S — CID 21408285

IUPAC2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid
SMILESCCCCCCC(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)O
InChIInChI=1S/C23H23Cl2NO3S/c1-2-3-4-5-6-19(22(27)28)30-23-26-20(15-7-11-17(24)12-8-15)21(29-23)16-9-13-18(25)14-10-16/h7-14,19H,2-6H2,1H3,(H,27,28)
InChIKeyUUVXFZUWOQACFF-UHFFFAOYSA-N
MW464.41 g/mol
LogP7.83
Rot. Bonds10

About 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid

2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid (PubChem CID 21408285) has the molecular formula C23H23Cl2NO3S and a molecular weight of 464.41 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid.

Molecular Properties

Compound Name2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid
PubChem CID21408285
Molecular FormulaC23H23Cl2NO3S
Molecular Weight464.41 g/mol
Exact Mass463.08
IUPAC Name2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid
SMILESCCCCCCC(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)O
InChIInChI=1S/C23H23Cl2NO3S/c1-2-3-4-5-6-19(22(27)28)30-23-26-20(15-7-11-17(24)12-8-15)21(29-23)16-9-13-18(25)14-10-16/h7-14,19H,2-6H2,1H3,(H,27,28)
InChIKeyUUVXFZUWOQACFF-UHFFFAOYSA-N
XLogP7.83
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid?
The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid (CID 21408285) is 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid.
What is the SMILES notation for 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid?
The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid is CCCCCCC(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid?
The InChIKey is UUVXFZUWOQACFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO3S/c1-2-3-4-5-6-19(22(27)28)30-23-26-20(15-7-11-17(24)12-8-15)21(29-23)16-9-13-18(25)14-10-16/h7-14,19H,2-6H2,1H3,(H,27,28).
What are the key properties of 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid?
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid has a molecular weight of 464.41 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid is sourced from PubChem (CID 21408285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).