1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine

C₅₇H₇₇ClFN₃O₆ — CID 158712169

About 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine

1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine (PubChem CID 158712169) has the molecular formula C₅₇H₇₇ClFN₃O₆ and a molecular weight of 954.71 g/mol. Its IUPAC name is 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine.

Molecular Properties

• Compound Name: 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine
• PubChem CID: 158712169
• Molecular Formula: C₅₇H₇₇ClFN₃O₆
• Molecular Weight: 954.71 g/mol
• Exact Mass: 953.55
• IUPAC Name: 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine
• SMILES: C=Cc1ccc(OC(C)(C)C)cc1.CC(C)(C)Oc1ccccn1.CC(C)(C)Oc1cccnc1.CC(C)(C)Oc1ccncc1.CC(C)Oc1ccc(Cl)cc1.CC(C)Oc1ccc(F)cc1
• InChI: InChI=1S/C12H16O.C9H11ClO.C9H11FO.3C9H13NO/c1-5-10-6-8-11(9-7-10)13-12(2,3)4;2*1-7(2)11-9-5-3-8(10)4-6-9;1-9(2,3)11-8-4-6-10-7-5-8;1-9(2,3)11-8-5-4-6-10-7-8;1-9(2,3)11-8-6-4-5-7-10-8/h5-9H,1H2,2-4H3;2*3-7H,1-2H3;3*4-7H,1-3H3
• InChIKey: IIWCYACJOSYDFH-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.71
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine?

The IUPAC name of 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine (CID 158712169) is 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine.

What is the SMILES notation for 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine?

The canonical SMILES for 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine is C=Cc1ccc(OC(C)(C)C)cc1.CC(C)(C)Oc1ccccn1.CC(C)(C)Oc1cccnc1.CC(C)(C)Oc1ccncc1.CC(C)Oc1ccc(Cl)cc1.CC(C)Oc1ccc(F)cc1.

What is the InChIKey of 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine?

The InChIKey is IIWCYACJOSYDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C9H11ClO.C9H11FO.3C9H13NO/c1-5-10-6-8-11(9-7-10)13-12(2,3)4;2*1-7(2)11-9-5-3-8(10)4-6-9;1-9(2,3)11-8-4-6-10-7-5-8;1-9(2,3)11-8-5-4-6-10-7-8;1-9(2,3)11-8-6-4-5-7-10-8/h5-9H,1H2,2-4H3;2*3-7H,1-2H3;3*4-7H,1-3H3.

What are the key properties of 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine?

1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine has a molecular weight of 954.71 g/mol, XLogP of 16.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-propan-2-yloxybenzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-4-propan-2-yloxybenzene;2-[(2-methylpropan-2-yl)oxy]pyridine;3-[(2-methylpropan-2-yl)oxy]pyridine;4-[(2-methylpropan-2-yl)oxy]pyridine is sourced from PubChem (CID 158712169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158712169 — identifiers, structure, computed properties (public domain)

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