5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

C26H27Cl2FNO+ — CID 123727704

IUPAC5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESC=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)[N+]2=C1OCC2C1CC1
InChIInChI=1S/C26H27Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-24H,1,7-8,11,14-15H2,2H3/q+1
InChIKeyVMCLFZXEJVEGDA-UHFFFAOYSA-N
MW459.41 g/mol
LogP7.16
Rot. Bonds5

About 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 123727704) has the molecular formula C26H27Cl2FNO+ and a molecular weight of 459.41 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
PubChem CID123727704
Molecular FormulaC26H27Cl2FNO+
Molecular Weight459.41 g/mol
Exact Mass458.14
IUPAC Name5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESC=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)[N+]2=C1OCC2C1CC1
InChIInChI=1S/C26H27Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-24H,1,7-8,11,14-15H2,2H3/q+1
InChIKeyVMCLFZXEJVEGDA-UHFFFAOYSA-N
XLogP7.16
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 123727704) is 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)[N+]2=C1OCC2C1CC1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The InChIKey is VMCLFZXEJVEGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-24H,1,7-8,11,14-15H2,2H3/q+1.
What are the key properties of 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 459.41 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 123727704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).