3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]

C21H22Cl2N2O — CID 101413196

IUPAC3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]
SMILESCc1c(Cl)c(C)c(C2=NOC3(C2)CN(C)Cc2ccccc23)c(C)c1Cl
InChIInChI=1S/C21H22Cl2N2O/c1-12-18(13(2)20(23)14(3)19(12)22)17-9-21(26-24-17)11-25(4)10-15-7-5-6-8-16(15)21/h5-8H,9-11H2,1-4H3
InChIKeyMGNDWFLFWCGMBP-UHFFFAOYSA-N
MW389.33 g/mol
LogP5.38
Rot. Bonds1

About 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]

3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole] (PubChem CID 101413196) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole].

Molecular Properties

Compound Name3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]
PubChem CID101413196
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]
SMILESCc1c(Cl)c(C)c(C2=NOC3(C2)CN(C)Cc2ccccc23)c(C)c1Cl
InChIInChI=1S/C21H22Cl2N2O/c1-12-18(13(2)20(23)14(3)19(12)22)17-9-21(26-24-17)11-25(4)10-15-7-5-6-8-16(15)21/h5-8H,9-11H2,1-4H3
InChIKeyMGNDWFLFWCGMBP-UHFFFAOYSA-N
XLogP5.38
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]?
The IUPAC name of 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole] (CID 101413196) is 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole].
What is the SMILES notation for 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]?
The canonical SMILES for 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole] is Cc1c(Cl)c(C)c(C2=NOC3(C2)CN(C)Cc2ccccc23)c(C)c1Cl.
What is the InChIKey of 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]?
The InChIKey is MGNDWFLFWCGMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-12-18(13(2)20(23)14(3)19(12)22)17-9-21(26-24-17)11-25(4)10-15-7-5-6-8-16(15)21/h5-8H,9-11H2,1-4H3.
What are the key properties of 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole]?
3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole] has a molecular weight of 389.33 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3,5-dichloro-2,4,6-trimethylphenyl)-2-methylspiro[1,3-dihydroisoquinoline-4,5'-4H-1,2-oxazole] is sourced from PubChem (CID 101413196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).