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

C19H8Cl3F3N2O3 — CID 162566526

IUPAC5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
SMILESO=C(O)C1=CC=C(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)N2C=C=C=C12
InChIInChI=1S/C19H8Cl3F3N2O3/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/h3-7H,8H2,(H,28,29)
InChIKeyMQPYKZTUIJOCSR-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.56
Rot. Bonds3

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

5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid (PubChem CID 162566526) has the molecular formula C19H8Cl3F3N2O3 and a molecular weight of 475.64 g/mol. Its IUPAC name is 5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid.

Molecular Properties

Compound Name5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
PubChem CID162566526
Molecular FormulaC19H8Cl3F3N2O3
Molecular Weight475.64 g/mol
Exact Mass473.96
IUPAC Name5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
SMILESO=C(O)C1=CC=C(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)N2C=C=C=C12
InChIInChI=1S/C19H8Cl3F3N2O3/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/h3-7H,8H2,(H,28,29)
InChIKeyMQPYKZTUIJOCSR-UHFFFAOYSA-N
XLogP5.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.56
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-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The IUPAC name of 5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid (CID 162566526) is 5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid.
What is the SMILES notation for 5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The canonical SMILES for 5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid is O=C(O)C1=CC=C(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)N2C=C=C=C12.
What is the InChIKey of 5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The InChIKey is MQPYKZTUIJOCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl3F3N2O3/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/h3-7H,8H2,(H,28,29).
What are the key properties of 5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid has a molecular weight of 475.64 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid is sourced from PubChem (CID 162566526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).