2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C27H30Cl2O3 — CID 139636479

About 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 139636479) has the molecular formula C27H30Cl2O3 and a molecular weight of 473.44 g/mol. Its IUPAC name is 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

• Compound Name: 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
• PubChem CID: 139636479
• Molecular Formula: C27H30Cl2O3
• Molecular Weight: 473.44 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
• SMILES: CCC(C)Oc1c(Cl)cc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1Cl
• InChI: InChI=1S/C27H30Cl2O3/c1-5-19(2)31-26-24(28)15-21(16-25(26)29)27(3,4)18-30-17-20-10-9-13-23(14-20)32-22-11-7-6-8-12-22/h6-16,19H,5,17-18H2,1-4H3
• InChIKey: GLUZQKTULHGKMV-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?

The IUPAC name of 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 139636479) is 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

What is the SMILES notation for 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?

The canonical SMILES for 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CCC(C)Oc1c(Cl)cc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1Cl.

What is the InChIKey of 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?

The InChIKey is GLUZQKTULHGKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2O3/c1-5-19(2)31-26-24(28)15-21(16-25(26)29)27(3,4)18-30-17-20-10-9-13-23(14-20)32-22-11-7-6-8-12-22/h6-16,19H,5,17-18H2,1-4H3.

What are the key properties of 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?

2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 473.44 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 139636479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).