5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid

C19H10Cl2F4N2O3 — CID 86685527

IUPAC5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
SMILESO=C(O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C19H10Cl2F4N2O3/c20-11-6-9(7-12(21)16(11)22)18(19(23,24)25)8-13(26-30-18)15-4-3-10(17(28)29)14-2-1-5-27(14)15/h1-7H,8H2,(H,28,29)
InChIKeyNTOCSVQZZLNHGF-UHFFFAOYSA-N
MW461.20 g/mol
LogP5.67
Rot. Bonds3

About 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid (PubChem CID 86685527) has the molecular formula C19H10Cl2F4N2O3 and a molecular weight of 461.20 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid.

Molecular Properties

Compound Name5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
PubChem CID86685527
Molecular FormulaC19H10Cl2F4N2O3
Molecular Weight461.20 g/mol
Exact Mass460.00
IUPAC Name5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
SMILESO=C(O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C19H10Cl2F4N2O3/c20-11-6-9(7-12(21)16(11)22)18(19(23,24)25)8-13(26-30-18)15-4-3-10(17(28)29)14-2-1-5-27(14)15/h1-7H,8H2,(H,28,29)
InChIKeyNTOCSVQZZLNHGF-UHFFFAOYSA-N
XLogP5.67
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.20
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid (CID 86685527) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid.
What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid is O=C(O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)n2cccc12.
What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The InChIKey is NTOCSVQZZLNHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F4N2O3/c20-11-6-9(7-12(21)16(11)22)18(19(23,24)25)8-13(26-30-18)15-4-3-10(17(28)29)14-2-1-5-27(14)15/h1-7H,8H2,(H,28,29).
What are the key properties of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid has a molecular weight of 461.20 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid is sourced from PubChem (CID 86685527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).