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

C26H30Cl2NO+ — CID 76834681

IUPAC6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-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)cc2)[N+]2=C1OCC2C(C)C
InChIInChI=1S/C26H30Cl2NO/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3/q+1
InChIKeyPMOZLWGEVIYODF-UHFFFAOYSA-N
MW443.44 g/mol
LogP7.27
Rot. Bonds5

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

6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 76834681) has the molecular formula C26H30Cl2NO+ and a molecular weight of 443.44 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
PubChem CID76834681
Molecular FormulaC26H30Cl2NO+
Molecular Weight443.44 g/mol
Exact Mass442.17
IUPAC Name6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-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)cc2)[N+]2=C1OCC2C(C)C
InChIInChI=1S/C26H30Cl2NO/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3/q+1
InChIKeyPMOZLWGEVIYODF-UHFFFAOYSA-N
XLogP7.27
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 57.27
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'}

Analyze 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium with MolForge

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Related Compounds

(2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 58573810
(3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 58573244
(2S,3S,5S,6R,8S)-8-allyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium triflate
CID 66552318
6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 76834450
(3S,5S,6R,8S)-8-allyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium trifluoromethanesulfonate
CID 86660740
(3S,5S,6R,8S)-8-Allyl-3-(tert-butyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium triflate
CID 86660745
(3S,5S,6R,8S)-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 86731828
Oxazolo[3,2-a]pyridinium, 6-(3-chlorophenyl)-5-(4-chlorophenyl)-2,3,5,6,7,8-hexahydro-8-methyl-3-(1-methylethyl)-8-(2-propen-1-yl)-, (3S,5S,6R,8S)-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 88546703
(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
CID 122598981
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
(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane
CID 138641896
(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,4,5,6,7,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 140744135

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The IUPAC name of 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 76834681) is 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-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 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-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)cc2)[N+]2=C1OCC2C(C)C.
What is the InChIKey of 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The InChIKey is PMOZLWGEVIYODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2NO/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3/q+1.
What are the key properties of 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 443.44 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 76834681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).