1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol

C26H37ClO5 — CID 123282550

About 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol

1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol (PubChem CID 123282550) has the molecular formula C26H37ClO5 and a molecular weight of 465.03 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
• PubChem CID: 123282550
• Molecular Formula: C26H37ClO5
• Molecular Weight: 465.03 g/mol
• Exact Mass: 464.23
• IUPAC Name: 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
• SMILES: CCCCOCC(COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1)OC
• InChI: InChI=1S/C26H37ClO5/c1-5-6-15-30-18-25(29-4)19-32-24-13-9-21(10-14-24)26(2,3)20-7-11-23(12-8-20)31-17-22(28)16-27/h7-14,22,25,28H,5-6,15-19H2,1-4H3
• InChIKey: OYRQAUCOKOTJIK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.03
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol?

The IUPAC name of 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol (CID 123282550) is 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol.

What is the SMILES notation for 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol?

The canonical SMILES for 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol is CCCCOCC(COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1)OC.

What is the InChIKey of 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol?

The InChIKey is OYRQAUCOKOTJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClO5/c1-5-6-15-30-18-25(29-4)19-32-24-13-9-21(10-14-24)26(2,3)20-7-11-23(12-8-20)31-17-22(28)16-27/h7-14,22,25,28H,5-6,15-19H2,1-4H3.

What are the key properties of 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol?

1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol has a molecular weight of 465.03 g/mol, XLogP of 5.20, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol is sourced from PubChem (CID 123282550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).