3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one) — IUPAC name, SMILES, InChIKey & properties

Name: 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one)

3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one) (PubChem CID 161486062) has the molecular formula C106H77Cl14FN12O12 and a molecular weight of 2226.19 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one).

Molecular Properties

Compound Name	3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one)
PubChem CID	161486062
Molecular Formula	C106H77Cl14FN12O12
Molecular Weight	2226.19 g/mol
Exact Mass	2218.14
IUPAC Name	3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one)
SMILES	Cc1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)c(Cl)c1.Cc1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1.Cc1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1.Cc1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1.O=C(CCc1cc(-c2ccccc2Cl)no1)c1cc(Cl)cnc1Cl.O=C(CCc1cc(-c2ccccc2F)no1)c1cc(Cl)cnc1Cl
InChI	InChI=1S/C18H13Cl3N2O2.3C18H14Cl2N2O2.C17H11Cl3N2O2.C17H11Cl2FN2O2/c1-10-2-4-13(15(20)6-10)16-8-12(25-23-16)3-5-17(24)14-7-11(19)9-22-18(14)21;31-11-2-4-12(5-3-11)16-9-14(24-22-16)6-7-17(23)15-8-13(19)10-21-18(15)20;18-10-7-13(17(20)21-9-10)16(23)6-5-11-8-15(22-24-11)12-3-1-2-4-14(12)19;18-10-7-13(17(19)21-9-10)16(23)6-5-11-8-15(22-24-11)12-3-1-2-4-14(12)20/h2,4,6-9H,3,5H2,1H3;32-5,8-10H,6-7H2,1H3;2*1-4,7-9H,5-6H2
InChIKey	WEZJRYSAORFSQO-UHFFFAOYSA-N
XLogP	31.83
TPSA	335.94 Å²
H-Bond Donors
H-Bond Acceptors	24
Rotatable Bonds	30
Heavy Atoms	145
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.19
LogP ≤ 5	31.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one)?

The IUPAC name of 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one) (CID 161486062) is 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one).

What is the SMILES notation for 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one)?

The canonical SMILES for 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one) is Cc1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)c(Cl)c1.Cc1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1.Cc1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1.Cc1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1.O=C(CCc1cc(-c2ccccc2Cl)no1)c1cc(Cl)cnc1Cl.O=C(CCc1cc(-c2ccccc2F)no1)c1cc(Cl)cnc1Cl.

What is the InChIKey of 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one)?

The InChIKey is WEZJRYSAORFSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O2.3C18H14Cl2N2O2.C17H11Cl3N2O2.C17H11Cl2FN2O2/c1-10-2-4-13(15(20)6-10)16-8-12(25-23-16)3-5-17(24)14-7-11(19)9-22-18(14)21;3*1-11-2-4-12(5-3-11)16-9-14(24-22-16)6-7-17(23)15-8-13(19)10-21-18(15)20;18-10-7-13(17(20)21-9-10)16(23)6-5-11-8-15(22-24-11)12-3-1-2-4-14(12)19;18-10-7-13(17(19)21-9-10)16(23)6-5-11-8-15(22-24-11)12-3-1-2-4-14(12)20/h2,4,6-9H,3,5H2,1H3;3*2-5,8-10H,6-7H2,1H3;2*1-4,7-9H,5-6H2.

What are the key properties of 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one)?

Where does this data come from?

All data for 3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one;1-(2,5-dichloro-3-pyridinyl)-3-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]propan-1-one;tris(1-(2,5-dichloro-3-pyridinyl)-3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propan-1-one) is sourced from PubChem (CID 161486062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).