2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C23H18ClFN2O3 — CID 67248528

IUPAC2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2
InChIInChI=1S/C23H18ClFN2O3/c1-12-7-19(25)15(10-18(12)24)13-3-5-20-16(8-13)23(11-29-22(26)27-23)17-9-14(28-2)4-6-21(17)30-20/h3-10H,11H2,1-2H3,(H2,26,27)
InChIKeyKKLOGTHCFUTDNH-UHFFFAOYSA-N
MW424.86 g/mol
LogP5.16
Rot. Bonds2

About 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 67248528) has the molecular formula C23H18ClFN2O3 and a molecular weight of 424.86 g/mol. Its IUPAC name is 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID67248528
Molecular FormulaC23H18ClFN2O3
Molecular Weight424.86 g/mol
Exact Mass424.10
IUPAC Name2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2
InChIInChI=1S/C23H18ClFN2O3/c1-12-7-19(25)15(10-18(12)24)13-3-5-20-16(8-13)23(11-29-22(26)27-23)17-9-14(28-2)4-6-21(17)30-20/h3-10H,11H2,1-2H3,(H2,26,27)
InChIKeyKKLOGTHCFUTDNH-UHFFFAOYSA-N
XLogP5.16
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 67248528) is 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2.
What is the InChIKey of 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is KKLOGTHCFUTDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3/c1-12-7-19(25)15(10-18(12)24)13-3-5-20-16(8-13)23(11-29-22(26)27-23)17-9-14(28-2)4-6-21(17)30-20/h3-10H,11H2,1-2H3,(H2,26,27).
What are the key properties of 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 424.86 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(5-chloro-2-fluoro-4-methylphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 67248528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).